Theophylline
PubChem CID: 2153
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| Compound Synonyms | theophylline, 58-55-9, 1,3-Dimethylxanthine, Elixophyllin, Theophyllin, Theolair, Theophylline anhydrous, Nuelin, Respbid, Theocin, Elixophylline, Lanophyllin, Pseudotheophylline, Solosin, Theovent, Uniphyl, Slo-phyllin, Theo-dur, Armophylline, Liquophylline, Parkophyllin, Accurbron, Aerolate, Bronkodyl, Doraphyllin, Elixicon, Maphylline, Medaphyllin, Optiphyllin, Teofyllamin, Theocontin, Theograd, Uniphyllin, Xantivent, Austyn, Elixex, Teolair, Theobid, Theofol, Theolix, Acet-theocin, Slo-bid, Aerolate III, Euphylong, Synophylate, Theacitin, Theophyl-225, Duraphyl, Sustaire, Somophyllin-t, Constant-T, Theophylline, anhydrous, Teofilina, Theochron, Asmax, Quibron T/SR, Theal tablets, 1,3-dimethyl-7H-purine-2,6-dione, Bronkodyl SR, Theoclair-SR, Theoclear LA, Quibron-T, Spophyllin retard, Aquaphyllin, Theophyline, Theoclear 80, Theodur, Theostat 80, Theo-11, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, Choledyl SA, Synophylate-L.A. Cenules, Theo-Dur-Sprinkle, Elixomin, Theodel, Theolixir, Theophyl, LaBID, Elixophyllin SR, Theophylline-SR, Pro-vent, Somophyllin-CRT, Aerolate SR, Theophyl-SR, Somophyllin-DF, Theona P, Uni-Dur, Theoclear-80, Quibron-T/SR, T-Phyl, Pulmidur, Theoclear-200, Teonova, Theo-24, Unifyl, Theolair-SR, Theobid Jr., GS 2591A, Euphylline, Theoclear L.A.-130, C7H8N4O2, Bronkotabs, Xanthine, 1,3-dimethyl-, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, Theo-Organidin, NSC 2066, 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, X 115, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, Dimethylxanthine, CCRIS 4729, Purine-2,6(1H,3H)-dione, 1,3-dimethyl-, 1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, HSDB 3399, Doxophylline metabolite m3, Theophylline melting point standard, Theal tabl., NSC-2066, EINECS 200-385-7, MFCD00079619, UNII-0I55128JYK, Theophylline,anhydrous, DTXSID5021336, CHEBI:28177, AI3-50216, 0I55128JYK, 2,6-Dihydroxy-1,3-dimethylpurine, 1,3-dimethyl-1H-purine-2,6(3H,9H)-dione, Cetraphylline, Etheophyl, Aerobin, Theopek, Theospan, CHEMBL190, Theophylline [USP], NSC-757346, 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, AEROLATE JR, MLS000069390, DTXCID001336, 1,3-Dimethylxanthine, Theo-24, 75448-53-2, Diffumal, Egifilin, Physpan, THEOCLEAR-100, LASMA, NSC2066, EC 200-385-7, 1246816-25-0, 58-55-9 (ANHYDROUS), Theophylline (1,3-dimethylxanthine), THEOCLEAR L.A.-260, Teofilina [Polish], NCGC00018117-07, NCGC00018117-17, Mudrane, SMR000058537, Talotren, Teosona, Theokin, Theotard, Hylate, Theobid Duracap, Theophylline (USP), Nuelin SA, Bronchodid Duracap, Uniphyllin continus, 50857-74-4, THEOPHYLLINE (USP-RS), THEOPHYLLINE [USP-RS], 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, THEOPHYLLINE (II), Teocen 200, UNII-C137DTR5RG, THEOPHYLLINE (IARC), Elixophyllin(e), Theodur G, CAS-58-55-9, THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER, Theolair (TN), Elixophyllin (TN), Uniphyl (TN), THEOPHYLLINE (EP IMPURITY), Quibron-t (TN), Theodur G (TN), THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE (USP MONOGRAPH), DIMENHYDRINATE IMPURITY A (EP IMPURITY), DIMENHYDRINATE IMPURITY A [EP IMPURITY], PENTOXIFYLLINE IMPURITY C (EP IMPURITY), PENTOXIFYLLINE IMPURITY C [EP IMPURITY], Anhydrous, Theophylline, NSC 757346, SR-01000075195, CAFFEINE IMPURITY A (EP IMPURITY), Theo-24 (TN), DICURIN PROCAINE COMPONENT THEOPHYLLINE, DIPROPHYLLINE IMPURITY B (EP IMPURITY), Liquoplylline, Duraphy, Telbans, THEOPHYLLINE MONOHYDRATE (EP MONOGRAPH), Physpa, Unidur, MERSALYL-THEOPHYLLINE COMPONENT THEOPHYLLINE, Unicontin CR, CAFFEINE MONOHYDRATE IMPURITY A (EP IMPURITY), 4eoh, Aescin-IIA, Theophylline form II, theophylline solu-tion, component of Primatene, Xanthine,3-dimethyl-, Opera_ID_76, Spectrum_001038, Theophylline (JP18), 2a3a, Theophylline (Standard), Prestwick0_000820, Prestwick0_000873, Prestwick1_000820, Prestwick1_000873, Prestwick2_000820, Prestwick2_000873, Prestwick3_000820, Prestwick3_000873, Spectrum2_000842, Spectrum3_000672, Spectrum4_000353, Spectrum5_001232, THEOPHYLLINE [MI], 8-(2-Furyl)theophylline, UPCMLD-DP123, component of Theo-Organidin, SCHEMBL4915, Theophylline Anhydrous,(S), 1,3-dimethyl-1,3,7-trihydropurine-2,6-dione, Lopac0_000014, BSPBio_000719, BSPBio_000945, BSPBio_002363, component of Dicurin Procaine, GTPL413, KBioGR_000785, KBioSS_001518, Pentoxifylline EP Impurity F, MLS002152943, MLS002153487, MLS004491910, MLS006011970, BIDD:ER0557, BIDD:GT0151, DivK1c_000203, SPECTRUM1500568, THEOPHYLLINE [WHO-DD], SPBio_000823, SPBio_002640, SPBio_002866, BPBio1_000791, BPBio1_001041, SCHEMBL8312163, DIMENHYDRINATE IMPURITY A, component of Tedral (Salt/Mix), UPCMLD-DP123:001, BCBcMAP01_000071, BDBM10847, BDBM82053, component of Quibron (Salt/Mix), HMS500K05, HY-B0809R, KBio1_000203, KBio2_001518, KBio2_004086, KBio2_006654, KBio3_001583, component of Hecadrol (Salt/Mix), NINDS_000203, Theophylline, 1mg/ml in Methanol, HMS1921E03, HMS2089A06, HMS2092M05, HMS2233E16, HMS3259O06, HMS3369N14, Pharmakon1600-01500568, component of Primatene (Salt/Mix), ALBB-036665, BCP30664, component of Bronkotabs (Salt/Mix), HY-B0809, STR01537, Theophylline 1.0 mg/ml in Methanol, Theophylline, >=99.0% (HPLC), Tox21_110827, Tox21_202375, Tox21_300028, CCG-20301, HB2849, NSC757346, PDSP1_001018, PDSP1_001234, PDSP2_001002, PDSP2_001218, STK397040, THEOPHYLLINE ANHYDROUS [HSDB], THEOPHYLLINE,ANHYDROUS [VANDF], AKOS000120961, AKOS005434016, component of Quibron Plus (Salt/Mix), Tox21_110827_1, component of Quibron-T/SR (Salt/Mix), component of Theo-organdin (Salt/Mix), component of Theolair plus (Salt/Mix), CS-4158, DB00277, NC00542, Purine-2,3H)-dione, 1,3-dimethyl-, SDCCGMLS-0066620.P001, SDCCGSBI-0050003.P005, component of Theo-Organidin (Salt/Mix), IDI1_000203, SMP1_000291, component of Slo-phyllin GG (Salt/Mix), NCGC00018117-01, NCGC00018117-02, NCGC00018117-03, NCGC00018117-04, NCGC00018117-05, NCGC00018117-06, NCGC00018117-08, NCGC00018117-09, NCGC00018117-10, NCGC00018117-11, NCGC00018117-12, NCGC00018117-13, NCGC00018117-14, NCGC00018117-15, NCGC00018117-16, NCGC00018117-18, NCGC00018117-19, NCGC00018117-20, NCGC00018117-23, NCGC00018117-37, NCGC00022112-03, NCGC00022112-04, NCGC00022112-05, NCGC00022112-07, NCGC00022112-08, NCGC00022112-09, NCGC00022112-10, NCGC00022112-11, NCGC00022112-12, NCGC00254040-01, NCGC00259924-01, WLN: T56 BM DN FNVNVJ F1 H1, AC-20328, component of Dicurin Procaine (Salt/Mix), NCI60_001736, SMR003435989, SY066799, Theophylline, anhydrous, >=99%, powder, component of Primatene tablets (Salt/Mix), Purine,6(1H,3H)-dione, 1,3-dimethyl-, SBI-0050003.P004, component of Mudrane GG elixir (Salt/Mix), DB-053224, Theophylline 100 microg/mL in Acetonitrile, 1H-Purine-2, 3,7-dihydro-1,3-dimethyl-, AB00052106, NS00010258, T0179, EN300-21503, aminophylline, choline theophyllinate, guaifylline, C07130, D00371, D85002, AB00052106-20, AB00052106-22, AB00052106-23, AB00052106_24, AB00052106_25, AB00052106_26, THEOPHYLLINE COMPONENT OF DICURIN PROCAINE, 1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, L000595, Q407308, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #, SR-01000075195-1, SR-01000075195-3, SR-01000075195-5, BRD-K97799481-001-02-0, BRD-K97799481-001-12-9, BRD-K97799481-001-16-0, BRD-K97799481-002-03-6, BRD-K97799481-205-01-9, BRD-K97799481-205-02-7, BRD-K97799481-230-01-7, F2173-0145, Z203045518, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate, A3133D49-AAB6-49A1-B60B-B5198F327D3F, Theophylline, British Pharmacopoeia (BP) Reference Standard, Theophylline, European Pharmacopoeia (EP) Reference Standard, Theophylline melting point standard, United States Pharmacopeia (USP) Reference Standard, Theophylline, Pharmaceutical Secondary Standard, Certified Reference Material, Theophylline, 1,3-Dimethylxanthine, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, 200-385-7, 8061-56-1, InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9, Theo-24, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,3-Dimethylxanthine, 1,3-dimethyl-xanthin, Theophylline melting point standard, Pharmaceutical Secondary Standard, Certified Reference Material, Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCC2C1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | Cnc=O)nC)ccc6=O))[nH]cn5 |
| Heavy Atom Count | 13.0 |
| Pathway Kegg Map Id | map00232 |
| Classyfire Class | Imidazopyrimidines |
| Description | Constituent of tea leaves (Camellia thea) and maté (Ilex paraguariensis) Theophylline, also known as dimethylxanthine, is a methylxanthine drug used in therapy for respiratory diseases such as COPD and asthma under a variety of brand names. As a member of the xanthine family, it bears structural and pharmacological similarity to caffeine. It is naturally found in tea and in cocoa beans. |
| Scaffold Graph Node Level | OC1NC(O)C2NCNC2N1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P00813, P30542, P29274, P29275 |
| Uniprot Id | Q14432, Q07343, P27815, O76074, P00813, P08684, P11712, P05181, Q16678, P10635, P04798, P05177, P10632, P30542, P29274, P29275, Q9Y694, P54748, Q08493, E1BN64, P25099, P30543, Q14123, Q13370, P47745, Q01061, P14099, n.a., P46616, P28647, P28190, Q9NY46, P0DMS8, Q60614, P29276, O00408, Q08828, P14100, P05186, P35354, O15245, Q9Y263, P09923, Q16665, Q9F4F7, P97697, P15917, Q96KQ7, O15648, Q9UIF8, O89049, P25094, O75496, P51449, P11308, O94956, Q9NPD5, Q9Y6L6, A6QP37, Q9NUW8, Q13148, O75874, O94782, P15289, P63092, O00329, P42336, P42338, P48736, P0DMS9, O95342, Q92887, O15438, O15439, Q13946, P0DTD1, P10275, Q16236 |
| Iupac Name | 1,3-dimethyl-7H-purine-2,6-dione |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT217, NPT218, NPT4059, NPT5100, NPT216, NPT802, NPT211, NPT1446, NPT1444, NPT3376, NPT1445, NPT5454 |
| Xlogp | 0.0 |
| Superclass | Alkaloids and derivatives |
| Subclass | Purines and purine derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8N4O2 |
| Scaffold Graph Node Bond Level | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.815 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.276 |
| Synonyms | 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione, 1,3-Dimethyl-7H-purine-2,6-dione, 1,3-Dimethylxanthine, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, 2,6-Dihydroxy-1,3-dimethylpurine, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, 9CI, Accurbron, Acet-theocin, Aerolate, Aerolate III, Aerolate sr, Aminophylline, Aquaphyllin, Armophylline, Asbron, Asmax, Austyn, Bronkodyl, Bronkodyl sr, Choledyl sa, Constant-t, Diphyllin, Doraphyllin, Duraphyl, Dyspne-inhal, Elixex, Elixicon, Elixomin, Elixophyllin, Elixophyllin sr, Elixophylline, Euphylline, Euphylong, Labid, Labophylline, Lanophyllin, Liquophylline, Liquorice, Maphylline, Medaphyllin, Mudrane, Nuelin, Optiphyllin, Parkophyllin, Pseudotheophylline, Purine-2,6(1H,3H)-dione, 1,3-dimethyl-, Quibron t/sr, Quibron-t, Quibron-t/sr, Respbid, Slo-bid, Slo-phyllin, Slophyllin, Solosin, Somophyllin-crt, Somophyllin-df, Somophyllin-t, Spophyllin retard, Sustaire, Synophylate, Synophylate-l.a. cenules, T-phyl, Tefamin, Teofilina, Teofyllamin, Teolair, Teonova, Theacitin, Theal tabl., Theal tablets, Theo-dur, Theo-dur-sprinkle, Theobid, Theobid jr., Theochron, Theocin, Theoclair-sr, Theoclear 80, Theoclear l.a.-130, Theoclear la, Theoclear-200, Theoclear-80, Theocontin, Theodel, Theofol, Theograd, Theokin, Theolair, Theolair-sr, Theolix, Theolixir, Theona P, Theophyl, Theophyl-225, Theophyl-sr, Theophyline, Theophyllin, Theophylline anhydrous, Theophylline-sr, Theostat 80, Theovent, Uni-dur, Unifyl, Uniphyl, Uniphyllin, Uniphylline, Xanthine, 1,3-dimethyl-, Xanthium, Xantivent, Theo-24, Theodur g, Aerolate SR, Bronkodyl SR, Constant-T, Elixophyllin SR, Somophyllin-CRT, Somophyllin-DF, Somophyllin-T, T-Phyl, Theoclair-SR, Theolair-SR, Theona p, Theophyl-SR, Theophylline-SR, Aerobin, Bronchoparat, Glycine theophyllinate, Nuelin s.a., Slo phyllin, SloPhyllin, Somophyllin T, Theo24, Theoconfin continuous, Theonite, CT Arzneimittel brand OF theophylline sodium glycinate, Von CT, theo, Mundipharma brand OF theophylline sodium glycinate, Quibron T SR, Quibron T-SR, Sodium glycinate, theophylline, Theo 24, Theophyllinate, glycine, Theophylline sodium glycinate, Theospan, CT-Arzneimittel brand OF theophylline sodium glycinate, ConstantT, Fameasan brand OF theophylline sodium glycinate, Lodrane, Monospan, Quibron TSR, Theodur, Theon, Theopek, Theostat, CT, Theo von, Theo von CT, 1,3 Dimethylxanthine, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, Afonilum retard, Anhydrous, theophylline, Constant T, Fujisawa brand OF theophylline sodium glycinate, Glycinate, theophylline sodium, SomophyllinT, Theo dur, theophylline |
| Substituent Name | Alkaloid or derivatives, Xanthine, Purinone, 6-oxopurine, Purine, Imidazopyrimidine, Pyrimidone, Pyrimidine, Heteroaromatic compound, Vinylogous amide, Imidazole, Azole, Urea, Lactam, Azacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | c=O, c[nH]c, cn(c)C, cnc |
| Compound Name | Theophylline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.065 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.363943092307692 |
| Inchi | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| Smiles | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthines |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coffea Benghalensis (Plant) Rel Props:Reference:ISBN:9788172362133 - 7. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:ISBN:9788172362133 - 8. Outgoing r'ship
FOUND_INto/from Cola Nitida (Plant) Rel Props:Reference:ISBN:9788172362133 - 9. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7487247 - 10. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all