Molecule ID: 126559589

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

Description: The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.

SMILES: CC1(C)CCN1c1nc(=N)[nH]c2c1ncn2[C@H]1C=C[C@@H](CO)C1

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

InChI: InChI=1S/C16H22N6O/c1-16(2)5-6-22(16)14-12-13(19-15(17)20-14)21(9-18-12)11-4-3-10(7-11)8-23/h3-4,9-11,23H,5-8H2,1-2H3,(H2,17,19,20)/t10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.2