8QT
Summary
| Name: | (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol |
| Synonyms: | CCT068127 |
| Formula: | C19 H27 N7 O |
| Formal charge: | 0 |
| Formula weight: | 369.464 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-7-6-8-20-9-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | SCACHXWSWJBIHG-HIFRSBDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](Nc1nc(NCc2cccnc2)c3ncn(C(C)C)c3n1)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC[CH](Nc1nc(NCc2cccnc2)c3ncn(C(C)C)c3n1)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H]([C@@H](C)O)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C(C)O)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3cccnc3 |
