Molecule ID: 126559182

IUPAC Name: [(1S,4R)-4-[2-amino-6-(2-methylazetidin-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 -methylazetidin-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: CC1CCN1c1[nH]c(=N)nc2c1ncn2[C@H]1C=C[C@@H](CO)C1

SELFIES: [C][C][C][C][N][Ring1][Ring2][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]

InChI: InChI=1S/C15H20N6O/c1-9-4-5-20(9)13-12-14(19-15(16)18-13)21(8-17-12)11-3-2-10(6-11)7-22/h2-3,8-11,22H,4-7H2,1H3,(H2,16,18,19)/t9?,10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.0