Molecule ID: 1175

IUPAC Name: 7,9-dihydro-3H-purine-2,6,8-trione

Description: The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.

SMILES: Oc1nc(O)c2nc(O)[nH]c2n1

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

InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

Molecular Properties:
- Polar Surface Area: 99.3 Ų
- LogP: -1.9