1-Methylxanthine
Synonyms: 1-Methylxanthine, "1-Methyl-1H-purine-2,6(3H,7H)-dione", "1-Methyl-3,7-dihydro-purine-2,6-dione", "Methylxanthine", "2,6-Dihydroxy-1-methylpurine", "1-methyl-7H-xanthine", "2,6 Dihydroxy-1-methylpurine", "3,7-Dihydro-1-methyl-1H-purine-2,6-dione", "1-methyl-3,7-dihydropurine-2,6-dione", "1-methyl-3,9-dihydropurine-2,6-dione"
Source: 1-Methylxanthine is one of the major metabolites of caffeine in humans.
Identifiers:
IUPAC Name: 1-methyl-3,7-dihydropurine-2,6-dione
CAS Number: 6136-37-4
PubChem ID: 80220
InChiKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Structural Properties:
Molecular Formula: C6H6N4O2
Molecular Weight: 166,140
Pharmacophore Features:
Number of bond donors: 2
Number of bond acceptors: 3
Number of atoms different from hydrogen: 12
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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)
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Evidence Supporting This Chemical as an Emerging Contaminant
Riva, F., Castiglioni, S., Fattore, E., Manenti, A., Davoli, E., & Zuccato, E. (2018). Monitoring emerging contaminants in the drinking water of Milan and assessment of the human risk. International journal of hygiene and environmental health, 221(3), 451-457.
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