Molecule ID: mol11159
SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | QSARToolbox | -1 » -2 |
| 4.78 | AttenGpKa training set | -1 » -2 |
| 6.40 | QSARToolbox | -2 » -3 |
| 6.40 | QSARToolbox | -2 » -3 |
| 7.18 | IUPAC digitized pKa | -2 » -3 |
| 7.35 | AttenGpKa training set | -2 » -3 |