1KX
Summary
| Name: | {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol |
| Synonyms: | Abacavir |
| Formula: | C14 H18 N6 O |
| Formal charge: | 0 |
| Formula weight: | 286.332 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol |
| OpenEye OEToolkits | 1.7.6 | [(1S,4R)-4-[2-azanyl-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4 |
| InChI | InChI | 1.03 | InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | MCGSCOLBFJQGHM-SCZZXKLOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 |
| SMILES | CACTVS | 3.370 | Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4 |
