Molecule ID: 469588

IUPAC Name: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl dihydrogen phosphate

Description: The molecule is the organic phosphate that is the 5'-monophosphate of abacavir. It has a role as a metabolite. It is a member of 2,6-diaminopurines and an organic phosphate. It derives from an abacavir.

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

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

InChI: InChI=1S/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/t8-,10+/m1/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: -0.2