Molecule ID: mol5515
SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.60 | IUPAC digitized pKa | 2 » 1 |
| 1.60 | IUPAC digitized pKa | 2 » 1 |
| 1.60 | QSARToolbox | 2 » 1 |
| 1.60 | QSARToolbox | 2 » 1 |
| 1.90 | IUPAC digitized pKa | 2 » 1 |
| 2.11 | QSARToolbox | 1 » 0 |
| 2.11 | QSARToolbox | 1 » 0 |
| 2.11 | AttenGpKa training set | 1 » 0 |
| 2.20 | IUPAC digitized pKa | 1 » 0 |
| 2.20 | QSARToolbox | 1 » 0 |
| 9.16 | QSARToolbox | 0 » -1 |
| 9.16 | QSARToolbox | 0 » -1 |
| 9.21 | IUPAC digitized pKa | 0 » -1 |
| 9.22 | AttenGpKa training set | 0 » -1 |
| 9.22 | QSARToolbox | 0 » -1 |
| 9.22 | QSARToolbox | 0 » -1 |
| 9.24 | IUPAC digitized pKa | 0 » -1 |
| 9.24 | IUPAC digitized pKa | 0 » -1 |
| 9.25 | IUPAC digitized pKa | 0 » -1 |
| 9.31 | QSARToolbox | 0 » -1 |
| 9.33 | IUPAC digitized pKa | 0 » -1 |
| 9.50 | QSARToolbox | 0 » -1 |
| 9.70 | QSARToolbox | 0 » -1 |
| 9.70 | QSARToolbox | 0 » -1 |
| 11.60 | IUPAC digitized pKa | -1 » -2 |
| 12.33 | IUPAC digitized pKa | -1 » -2 |
| 12.50 | AttenGpKa training set | -1 » -2 |
| 12.83 | IUPAC digitized pKa | -2 » -3 |