Molecule ID: mol11155
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.32 | IUPAC digitized pKa | 0 » -1 |
| 4.35 | AttenGpKa training set | 0 » -1 |
| 4.44 | QSARToolbox | 0 » -1 |
| 6.02 | IUPAC digitized pKa | -1 » -2 |
| 6.19 | AttenGpKa training set | -1 » -2 |
| 6.19 | QSARToolbox | -1 » -2 |