A4D
Summary
| Name: | 5'-thioadenosine |
| Formula: | C10 H13 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 283.307 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5'-thioadenosine |
| OpenEye OEToolkits | 1.6.1 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | HLJHWWUZHBUUAC-KQYNXXCUSA-N |
