Molecule ID: mol5498
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.40 | AttenGpKa training set | 2 » 1 |
| 3.34 | IUPAC digitized pKa | 1 » 0 |
| 3.37 | QSARToolbox | 1 » 0 |
| 3.37 | QSARToolbox | 1 » 0 |
| 3.38 | IUPAC digitized pKa | 1 » 0 |
| 3.45 | QSARToolbox | 1 » 0 |
| 3.45 | QSARToolbox | 1 » 0 |
| 3.45 | QSARToolbox | 1 » 0 |
| 3.45 | QSARToolbox | 1 » 0 |
| 3.48 | IUPAC digitized pKa | 1 » 0 |
| 3.49 | IUPAC digitized pKa | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.50 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | QSARToolbox | 1 » 0 |
| 3.51 | QSARToolbox | 1 » 0 |
| 3.52 | QSARToolbox | 1 » 0 |
| 3.52 | QSARToolbox | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.55 | QSARToolbox | 1 » 0 |
| 3.55 | QSARToolbox | 1 » 0 |
| 3.55 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | Baltruschat ChEMBL | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.63 | IUPAC digitized pKa | 1 » 0 |
| 3.63 | QSARToolbox | 1 » 0 |
| 3.63 | QSARToolbox | 1 » 0 |
| 3.66 | IUPAC digitized pKa | 1 » 0 |
| 3.67 | QSARToolbox | 1 » 0 |
| 3.67 | QSARToolbox | 1 » 0 |
| 3.80 | AttenGpKa training set | 1 » 0 |
| 12.35 | OCHEM | 0 » -1 |
| 12.35 | AttenGpKa training set | 0 » -1 |
| 12.50 | QSARToolbox | 0 » -1 |
| 12.50 | QSARToolbox | 0 » -1 |
| 12.50 | QSARToolbox | 0 » -1 |
| 12.50 | QSARToolbox | 0 » -1 |
| 12.79 | QSARToolbox | -1 » -2 |