Molecule ID: mol11156
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/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 |
|---|---|---|
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.22 | AttenGpKa training set | 0 » -1 |
| 4.31 | QSARToolbox | 0 » -1 |
| 5.79 | IUPAC digitized pKa | -1 » -2 |
| 6.04 | QSARToolbox | -1 » -2 |
| 6.04 | AttenGpKa training set | -1 » -2 |