1-Methylxanthine
PubChem CID: 80220
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| Compound Synonyms | 1-Methylxanthine, 6136-37-4, 1-Methyl-1H-purine-2,6(3H,7H)-dione, 1-Methyl-3,7-dihydro-purine-2,6-dione, 1-methyl xanthine, Xanthine, 1-methyl-, 1-methyl-3,7-dihydropurine-2,6-dione, 1-methyl-7H-xanthine, 2,6-Dihydroxy-1-methylpurine, MFCD00005561, 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-, 7EE8WCA32U, CHEMBL1250, CHEBI:68444, 1-Methylxanthine-13C4,15N3, 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, SMR000857247, CCRIS 5816, EINECS 228-108-5, UNII-7EE8WCA32U, 3,7-Dihydro-1-methyl-1H-purine-2,6-dione, 1-methyl-3,9-dihydropurine-2,6-dione, Spectrum_000233, SpecPlus_000793, Spectrum2_001195, Spectrum3_001714, Spectrum4_001810, Spectrum5_000519, 1-Methylxanthine, 98%, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione, 1-methylpurine-2,6-diol, Oprea1_807160, SCHEMBL10996, BSPBio_003328, KBioGR_002423, KBioSS_000713, MLS001333143, MLS001333144, DivK1c_006889, SPECTRUM2300329, SPBio_001269, SCHEMBL9467551, SCHEMBL12037451, BDBM82020, KBio1_001833, KBio2_000713, KBio2_003281, KBio2_005849, KBio3_002548, DTXSID30210271, HMS2233F07, HMS3371B10, CAS_80220, CCG-38576, NSC_80220, 6-hydroxy-1-methyl-7H-purin-2-one, AKOS006229655, AKOS015919510, CS-W008449, FM25574, GS-3924, HY-W008449, SDCCGMLS-0066848.P001, 1-Methylxanthine, >=97.0% (HPLC), NCGC00095783-01, 1-Methyl-3,9-dihydro-purine-2,6-dione, AC-28113, PD094025, purine-2,6(1H,3H)-dione, 1-methyl-, SY021722, DB-025633, M2432, NS00004577, EN300-157358, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione #, Q27136943, 1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1-METHYL-, Z1741978160, 1-Methyl-3,9-dihydro-purine-2,6-dione(1-methyl xanthine), 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione, 3,7-dihydro-1-methyl-1H-purine-2,6-dione, 3,9-Dihydro-1-methyl-1H-purine-2,6-dione, 2,6-Dihydroxy-1-methylpurine, 1-MX, 1-Methyl-3,7-dihydro-1H-purine-2,6-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C)C2CCCC2C1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | Cnc=O)[nH]ccc6=O))[nH]cn5 |
| Heavy Atom Count | 12.0 |
| Pathway Kegg Map Id | map00232 |
| Classyfire Class | Imidazopyrimidines |
| Description | 1-methylxanthine is the major metabolites of caffeine in the human. The oxidation of 1-methylxanthine to 1-methyluric acid occurred so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in brain. (PMID: 28863020 [HMDB] |
| Scaffold Graph Node Level | OC1NC(O)C2NCNC2N1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47989, P05177, P25099, P30543, P29274, P47745, Q08493, P46616, P00811, Q4U2R8, O75496, Q9NPD5, Q9Y6L6, O94782 |
| Iupac Name | 1-methyl-3,7-dihydropurine-2,6-dione |
| Class | Imidazopyrimidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Superclass | Alkaloids and derivatives |
| Subclass | Purines and purine derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6N4O2 |
| Scaffold Graph Node Bond Level | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
| Inchi Key | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 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 |
| Esol Class | Very soluble |
| Functional Groups | c=O, c[nH]c, cn(c)C, cnc |
| Compound Name | 1-Methylxanthine |
| Kingdom | Organic compounds |
| Exact Mass | 166.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.049 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.14 |
| 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 |
| Inchi | InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) |
| Smiles | CN1C(=O)C2=C(NC1=O)N=CN2 |
| 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 Theobroma Cacao (Plant) Rel Props:Reference:ISBN:9780387706375