Molecule ID: 126559084

IUPAC Name: [(1S,4R)-4-[2-amino-6-(3-cyclopropyl-3-fluoroazetidin-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 3-cyclopropyl-3-fluoroazetidin-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 is a member of 2,6-diaminopurines and an abacavir.

SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(N2CC(F)(C3CC3)C2)[nH]1

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][P][N][C][C][Branch1][C][F][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][NH1][Ring2][Ring1][Branch2]

InChI: InChI=1S/C17H21FN6O/c18-17(11-2-3-11)7-23(8-17)14-13-15(22-16(19)21-14)24(9-20-13)12-4-1-10(5-12)6-25/h1,4,9-12,25H,2-3,5-8H2,(H2,19,21,22)/t10-,12+/m1/s1

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