A1JKS
Summary
| Name: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol |
| Formula: | C17 H16 N6 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 416.477 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H16N6O3S2/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)9(26-16)5-27-17-22-8-3-1-2-4-10(8)28-17/h1-4,6-7,9,12-13,16,24-25H,5H2,(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | RQLGHUUCYHQXKW-RVXWVPLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)SCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
