Molecule ID: 29969962

IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has a role as a metabolite. It derives from an abacavir.

SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C2)c(NC2CC2)[nH]1

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

InChI: InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 198.0 Ų
- LogP: -0.5