Molecule ID: 80220

IUPAC Name: 1-methyl-3,7-dihydropurine-2,6-dione

Description: The molecule is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.

SMILES: Cn1c(O)nc2[nH]cnc2c1=O

SELFIES: [C][N][C][Branch1][C][O][=N][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][#Branch2][=O]

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)

Molecular Properties:
- Polar Surface Area: 78.1 Ų
- LogP: -0.3