Molecule ID: 56927907

IUPAC Name: (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid

Description: The molecule is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir.

SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](C(=O)O)C2)c(NC2CC2)[nH]1

SELFIES: [N][=C][N][=C][C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][NH1][Ring2][Ring1][Branch1]

InChI: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 1.0