Molecule ID: mol11464
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.45 | QSARToolbox | 2 » 1 |
| 0.45 | AttenGpKa training set | 2 » 1 |
| 1.30 | QSARToolbox | 2 » 1 |
| 1.30 | AttenGpKa training set | 2 » 1 |
| 2.40 | AttenGpKa training set | 1 » 0 |
| 6.22 | QSARToolbox | -1 » -2 |
| 6.22 | AttenGpKa training set | -1 » -2 |
| 6.40 | AttenGpKa training set | -1 » -2 |
| 6.66 | IUPAC digitized pKa | -1 » -2 |
| 9.02 | AttenGpKa training set | -2 » -3 |
| 9.02 | QSARToolbox | -2 » -3 |