OVE
Summary
| Name: | 2'-O-(sulfidophosphinato)adenosine |
| Synonyms: | ADENOSINE-2'-MONOPHOSPHOROTHIOATE |
| Formula: | C10 H14 N5 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 363.287 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-O-(sulfidophosphinato)adenosine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]P([S-])(=O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(21-22(18,19)23)6(17)4(1-16)20-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-2/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | KWODASVFOLWUKA-KQYNXXCUSA-L |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(S)=O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(S)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)S)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)S)N |
