Molecule ID: 9817411

IUPAC Name: [(1S,4R)-4-[2-amino-6-(propan-2-ylamino)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. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. It derives from an abacavir.

SMILES: CC(C)Nc1[nH]c(=N)nc2c1ncn2[C@H]1C=C[C@@H](CO)C1

SELFIES: [C][C][Branch1][C][C][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]

InChI: InChI=1S/C14H20N6O/c1-8(2)17-12-11-13(19-14(15)18-12)20(7-16-11)10-4-3-9(5-10)6-21/h3-4,7-10,21H,5-6H2,1-2H3,(H3,15,17,18,19)/t9-,10+/m1/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 1.1