Molecule ID: 126559185

IUPAC Name: [(1S,4R)-4-[2-amino-6-(3-propan-2-yloxyazetidin-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-isopropoxyazetidin-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: CC(C)OC1CN(c2[nH]c(=N)nc3c2ncn3[C@H]2C=C[C@@H](CO)C2)C1

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

InChI: InChI=1S/C17H24N6O2/c1-10(2)25-13-6-22(7-13)15-14-16(21-17(18)20-15)23(9-19-14)12-4-3-11(5-12)8-24/h3-4,9-13,24H,5-8H2,1-2H3,(H2,18,20,21)/t11-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 0.9