Molecule ID: mol11468
SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.30 | AttenGpKa training set | 2 » 1 |
| 0.30 | QSARToolbox | 2 » 1 |
| 2.40 | QSARToolbox | 1 » 0 |
| 2.48 | AttenGpKa training set | 1 » 0 |
| 2.48 | QSARToolbox | 1 » 0 |
| 6.10 | QSARToolbox | -1 » -2 |
| 6.10 | QSARToolbox | -1 » -2 |
| 6.25 | QSARToolbox | -1 » -2 |
| 6.25 | AttenGpKa training set | -1 » -2 |
| 6.66 | IUPAC digitized pKa | -1 » -2 |
| 9.40 | QSARToolbox | -2 » -3 |
| 9.40 | QSARToolbox | -2 » -3 |
| 9.44 | QSARToolbox | -2 » -3 |
| 9.49 | QSARToolbox | -2 » -3 |