HuagongsheHuagongshe Chemistry Print Report · For research reference only
adenosine 5'-O-(2-thiotriphosphate)
adenosine 5'-O-(2-thiotriphosphate) · ADENOSINE 5'-O-(2-THIOTRIPHOSPHONATE) · 5'-Adenylic acid, P'-anhydride with thiodiphosphoric acid ((HO)2P(O)OP(S)(OH)2)
Identifiers & Physical Properties
| CAS No. | 60478-94-6 |
|---|---|
| Molecular formula | C10H16N5O12P3S |
| Average molar mass | 523.25 g/mol |
| Monoisotopic mass | 522.97290313 g/mol |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(O)(=S)OP(=O)(O)O)[C@@H](O)[C@H]1O |
| InChIKey | XGAOYVYIONYFMI-VWJVIAGJSA-N |
| PubChem CID | 123766 |
Chemical & Physical Properties
| XLogP | -4 |
|---|---|
| Topological polar surface area | 294 |
| Hydrogen bond donors | 7 |
| Hydrogen bond acceptors | 17 |
| Rotatable bonds | 8 |
| Heavy atoms | 31 |
| Formal charge | 0 |
| Complexity | 805 |
| Boiling point | 901.8±75.0 °C(Predicted) |
| Density | 2.56±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 0.51±0.10(Predicted) |