Molecule ID: 441384

IUPAC Name: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;sulfuric acid

Description: The molecule is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacavir.

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

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

InChI: InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1

Molecular Properties:
- Polar Surface Area: 287.0 Ų
- LogP: nan