Molecule ID: mol11471
SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.77 | AttenGpKa training set | 2 » 1 |
| 2.67 | AttenGpKa training set | 1 » 0 |
| 2.90 | QSARToolbox | 1 » 0 |
| 6.30 | QSARToolbox | -2 » -3 |
| 6.30 | QSARToolbox | -2 » -3 |
| 7.19 | IUPAC digitized pKa | -2 » -3 |
| 9.40 | QSARToolbox | -3 » -4 |