Molecule ID: 68374

IUPAC Name: 7-methyl-3H-purine-2,6-dione

Description: The molecule is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.

SMILES: Cn1cnc2nc(O)nc(O)c21

SELFIES: [C][N][C][=N][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][O]

InChI: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: -0.9