1,7-Dimethylxanthine
PubChem CID: 4687
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| Compound Synonyms | paraxanthine, 1,7-Dimethylxanthine, 611-59-6, p-Xanthine, 1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione, 1,7-dimethyl-3H-purine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-, Xanthine, 1,7-dimethyl-, 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, Caffeine Impurity F, EINECS 210-271-9, 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, NSC 400018, NSC-400018, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, BRN 0197907, Paraxanthine(72%), DTXSID2052281, CHEBI:25858, 1,7-dimethyl-Xanthine, MFCD00005727, Q3565Y41V7, CHEMBL1158, DTXCID2030853, 5-26-13-00554 (Beilstein Handbook Reference), CAFFEINE IMPURITY F [EP IMPURITY], CAFFEINE MONOHYDRATE IMPURITY F [EP IMPURITY], CAFFEINE IMPURITY F (EP IMPURITY), CAFFEINE MONOHYDRATE IMPURITY F (EP IMPURITY), pXanthine, UNII-Q3565Y41V7, 2,6-Dihydroxy-1,7-dimethylpurine, PXT, 1,7-Dimethyl-1H-purine-2,6-dione, Xanthine, 1,7dimethyl, Paraxanthine (Standard), Spectrum2_001733, Spectrum3_000774, Spectrum4_001207, Spectrum5_001506, Lopac-D-5385, PARAXANTHINE [INCI], Lopac0_000389, BSPBio_002448, KBioGR_001614, MLS000859929, DivK1c_000081, SCHEMBL232702, SPECTRUM2300170, SPBio_001806, SCHEMBL4651937, HMS500E03, KBio1_000081, KBio3_001668, 1,7-Dimethylxanthine/Paraxanthine, NINDS_000081, HMS2231K19, HMS3261M19, HMS3370A12, HY-W016498R, SEA49041, 6-hydroxy-1,7-dimethylpurin-2-one, Tox21_303803, Tox21_500389, BDBM50042210, CCG-39489, NSC400018, Paraxanthine (1,7-Dimethylxanthine), 1,7-Dimethylxanthine, ~98%, solid, AKOS015913484, CS-W017214, FP26762, HY-W016498, LP00389, SDCCGSBI-0050376.P003, 3,7Dihydro1,7dimethyl1Hpurine2,6dione, IDI1_000081, NCGC00015347-01, NCGC00015347-02, NCGC00015347-03, NCGC00015347-04, NCGC00015347-05, NCGC00015347-06, NCGC00015347-07, NCGC00015347-09, NCGC00093817-01, NCGC00093817-02, NCGC00093817-03, NCGC00093817-04, NCGC00261074-01, NCGC00357087-01, AS-64037, CAS-611-59-6, SMR000326790, 1HPurine2,6dione, 3,7dihydro1,7dimethyl, DB-005072, Eur J Pharmacol 179: 295 (1990), 1H-Purine-2, 3,7-dihydro-1,7-dimethyl-, D5696, EU-0100389, NS00010640, purine-2,6(1H,3H)-dione, 1,7-dimethyl-, D 5385, D94772, 1,7-Dimethylxanthine (paraxathine, dimethyl-d6), EN300-1666036, 1HPurine2,6dione, 3,7dihydro1,7dimethyl (9CI), A853055, Q419223, SR-01000075184, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #, 1,7-Dimethylxanthine 100 microg/mL in Acetonitrile, SR-01000075184-1, BRD-K24084088-001-02-2, BRD-K24084088-001-06-3, BRD-K24084088-001-11-3, Z1255430986, 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-(9CI), 1,7-Dimethylxanthine, 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (Paraxanthine, 1,7-Dimethylxanthine), 1,7-DIMETHYL-3,7-DIHYDRO- 1H-PURINE-2,6-DIONE (Caffeine Impurity F), Pharmaceutical Secondary Standard, Certified Reference Material, 210-271-9, InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCC2C1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | Cncncc5c=O)nc=O)[nH]6))C |
| Heavy Atom Count | 13.0 |
| Pathway Kegg Map Id | map00232 |
| Classyfire Class | Imidazopyrimidines |
| Description | 1,7-dimethylxanthine (paraxanthine) is the preferential path of caffeine metabolism in humans. Paraxanthine is a dimethylxanthine compound structurally related to caffeine. Like caffeine, paraxanthine is a psychoactive central nervous system (CNS) stimulant. It possesses a potency roughly equal to that of caffeine and is likely involved in the mediation of the effects of caffeine itself. [HMDB] |
| 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 | P18440, P11245, A0N0X8, Q6NWU0 |
| Uniprot Id | P18440, P11245, P47989, P08684, P11712, P33261, P05181, Q9HB55, Q16678, P33260, P24903, Q8N118, P20813, P20815, Q16696, P24462, P13584, Q86W10, P05177, P11511, P10632, Q96SQ9, P51589, P20853, P11509, A4Z6T7, A0N0X8, Q6NWU0, P25099, P30543, P02545, P16473, P0A6C1, P00352, Q01453, P10636, n.a., P54132, P97697, Q96KQ7, O95149, P83916, O89049, P49798, Q9NPD5, Q9Y6L6, P27695, P0DTD1 |
| Iupac Name | 1,7-dimethyl-3H-purine-2,6-dione |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT210, NPT94, NPT796, NPT51, NPT58, NPT109 |
| Xlogp | -0.2 |
| 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 | QUNWUDVFRNGTCO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.213 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.242 |
| Synonyms | 1,7-dimethyl-Xanthine, 1,7-Dimethylxanthine, 3,7-dihydro-1,7-Dimethyl-1H-purine-2,6-dione, P-Xanthine, 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, p-Xanthine, 1,7-Dimethyl-xanthine, p-xanthine, paraxanthine |
| Substituent Name | Alkaloid or derivatives, Xanthine, Purinone, 6-oxopurine, Purine, Imidazopyrimidine, Pyrimidone, Pyrimidine, N-substituted imidazole, 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 | 1,7-Dimethylxanthine |
| 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 | -1.9040430923076923 |
| Inchi | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) |
| Smiles | CN1C=NC2=C1C(=O)N(C(=O)N2)C |
| 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 Coffea Arabica (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all