A1JM2
Summary
| Name: | (2~{R},3~{R},4~{S},5~{S})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol |
| Formula: | C18 H17 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 415.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{S})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H17N5O3S2/c19-15-9-5-6-23(16(9)21-8-20-15)17-14(25)13(24)11(26-17)7-27-18-22-10-3-1-2-4-12(10)28-18/h1-6,8,11,13-14,17,24-25H,7H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | QDTKJDOQXHAGEV-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(ccc12)[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)n4ccc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)SCC3C(C(C(O3)n4ccc5c4ncnc5N)O)O |
