3-Methylxanthine
PubChem CID: 70639
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| Compound Synonyms | 3-Methylxanthine, 1076-22-8, 2,6-Dihydroxy-3-methylpurine, 3-Methyl-1H-purine-2,6(3H,7H)-dione, 3-methyl-7H-purine-2,6-dione, Xanthine, 3-methyl-, 3 MX, 3-METHYL XANTHINE, 3-methyl-7H-xanthine, 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-, 3,7-Dihydro-3-methyl-1H-purine-2,6-dione, CCRIS 5817, UNII-WS6X982OEC, 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, EINECS 214-058-1, 3-methyl-3,7-dihydro-1H-purine-2,6-dione, WS6X982OEC, MFCD00005580, NSC 515466, CHEBI:62207, 3-methyl-9H-xanthine, 3-Methyl-3,9-dihydro-1H-purine-2,6-dione, N(1)-demethyltheophylline, CHEMBL619, NSC-515466, 3-Methyl-3,9-dihydro-purine-2,6-dione, CHEBI:62208, DTXSID90148107, THEOPHYLLINE IMPURITY B [EP IMPURITY], PENTOXIFYLLINE IMPURITY B [EP IMPURITY], THEOPHYLLINE MONOHYDRATE IMPURITY B [EP IMPURITY], 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (3-Methylxanthine), THEOPHYLLINE IMPURITY B (EP IMPURITY), 3-methyl-3,7(9)-dihydro-purine-2,6-dione, PENTOXIFYLLINE IMPURITY B (EP IMPURITY), THEOPHYLLINE MONOHYDRATE IMPURITY B (EP IMPURITY), 3-methylxanthines, 3-methyl-xanthine, Spectrum_001898, 3-methyl-1H-purine-2,6(3H,9H)-dione, SpecPlus_000737, Linagliptin Intermediates, Spectrum2_000502, Spectrum3_001652, Spectrum4_001571, Spectrum5_001544, 3-Methylxanthine, 98%, 2-oxo-3-methylhypoxanthine, 3-Methylxanthine (Standard), Oprea1_233226, Oprea1_288071, BSPBio_003403, KBioGR_002122, KBioSS_002428, BIDD:GT0266, DivK1c_006833, SCHEMBL237146, SPECTRUM1504182, SPBio_000423, SCHEMBL8663339, DTXCID8070598, 3-methyl-9H-purine-2,6-dione, CHEBI:62205, KBio1_001777, KBio2_002422, KBio2_004990, KBio2_007558, KBio3_002623, 1-METHYLXANTHINE (1-MX), BCP18161, BBL012772, BDBM50001515, CCG-39565, GEO-01981, HY-50723R, NSC515466, s6186, STK776266, WLN: T56 BM DN FNVMVJ F1, AKOS002272340, AKOS004120009, AKOS006221835, CS-W020049, DS-1280, FM08044, 3-methyl-3,7-dihydropurine-2,6-dione, 1H-Purine-2, 3,7-dihydro-3-methyl-, NCGC00095330-01, NCGC00095330-02, NCGC00178088-01, 3-Methyl-3,7-dihydro-purine-2,6-dione, HY-50723, PD001242, purine-2,6(1H,3H)-dione, 3-methyl-, SY031706, DB-040769, 3,9-dihydro-3-methyl-1H-purine-2,6-dione, M2073, NS00005277, EN300-212022, 3-Methyl-3,9-dihydro-1H-purine-2,6-dione #, 3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-(9CI), Q27888118, Z1741977122, 3-Methyl-3,9-dihydro-purine-2,6-dione(3-methyl xanthine), 2,6-Dihydroxy-3-methylpurine, 3-Methyl-1H-purine-2,6(3H,7H)-dione |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | 3-Methylxanthine is a caffeine and a theophylline metabolite. (PMID 16870158, 16678550) CYP1A2 probably plays a major role in theophylline 8-hydroxylation at a therapeutic concentration after the full development of CYP1A2 activity in children (after 3 years old). (PMID 9890610) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P30543, P29274, P47745, Q08493, O97447, Q9NPD5, Q9Y6L6, n.a. |
| Iupac Name | 3-methyl-7H-purine-2,6-dione |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Xlogp | -0.7 |
| Superclass | Alkaloids and derivatives |
| Subclass | Purines and purine derivatives |
| Molecular Formula | C6H6N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.849 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | -0.101 |
| Synonyms | 2-oxo-3-Methylhypoxanthine, 2,6-Dihydroxy-3-methylpurine, 3 MX, 3-Methyl Xanthine, 3-Methyl-3,7(9)-dihydro-purine-2,6-dione, 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione, 3-Methyl-3,9-dihydro-purine-2,6-dione, 3,9-dihydro-3-Methyl-1H-purine-2,6-dione, Purine analog, 3,9-Dihydro-3-methyl-1H-purine-2,6-dione, 3-Methylxanthine, methyl-(13)C-labeled, 3-Methylxanthine, monopotassium salt, 3-Methylxanthine, monosodium salt, 3-Methyl xanthine, 3-Methylxanthine |
| 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 |
| Compound Name | 3-Methylxanthine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.049 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.891268 |
| Inchi | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) |
| Smiles | CN1C2=C(C(=O)NC1=O)NC=N2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Xanthines |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Tosaensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Viburnum Dilatatum (Plant) Rel Props:Source_db:npass_chem_all