Molecule ID: mol21066
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.11 | QSARToolbox | 2 » 1 |
| 3.51 | QSARToolbox | 1 » 0 |
| 3.74 | AttenGpKa training set | 0 » -1 |
| 3.80 | QSARToolbox | 0 » -1 |
| 3.80 | AttenGpKa training set | 0 » -1 |
| 3.84 | QSARToolbox | 0 » -1 |
| 3.89 | QSARToolbox | 0 » -1 |
| 5.51 | QSARToolbox | 0 » -1 |
| 6.06 | AttenGpKa training set | -1 » -2 |
| 6.20 | QSARToolbox | -1 » -2 |
| 6.21 | QSARToolbox | -1 » -2 |
| 6.49 | QSARToolbox | -1 » -2 |
| 8.10 | Baltruschat ChEMBL | -1 » -2 |
| 8.20 | OCHEM | -1 » -2 |
| 8.30 | OCHEM | -1 » -2 |