ADS
Summary
| Name: | ADENOSINE-5'-(DITHIO)PHOSPHATE |
| Formula: | C10 H14 N5 O5 P S2 |
| Formal charge: | 0 |
| Formula weight: | 379.352 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(dithiophosphono)]adenosine |
| OpenEye OEToolkits | 1.5.0 | (2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(bis-sulfanylphosphoryloxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(S)(S)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](S)(S)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(S)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COP(=O)(S)S)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(S)S)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7?,10-/m1/s1 |
| InChIKey | InChI | 1.03 | RPDDEEQJNPPYRG-CPTYKQRNSA-N |
