Molecule ID: 70639

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

Description: The molecule is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.

SMILES: Cn1c(=O)nc(O)c2nc[nH]c21

SELFIES: [C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][O]

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)

Molecular Properties:
- Polar Surface Area: 78.1 Ų
- LogP: -0.7