Molecule ID: mol5521
SMILES: O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChI: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.74 | AttenGpKa training set | 1 » 0 |
| 5.46 | QSARToolbox | 0 » -1 |
| 5.50 | AttenGpKa training set | 0 » -1 |
| 5.67 | IUPAC digitized pKa | 0 » -1 |
| 5.67 | QSARToolbox | 0 » -1 |
| 5.70 | IUPAC digitized pKa | 0 » -1 |
| 5.73 | QSARToolbox | 0 » -1 |
| 6.00 | IUPAC digitized pKa | 0 » -1 |
| 6.00 | QSARToolbox | 0 » -1 |
| 11.76 | IUPAC digitized pKa | -1 » -2 |
| 12.00 | IUPAC digitized pKa | -1 » -2 |
| 12.85 | IUPAC digitized pKa | -2 » -3 |
| 13.00 | AttenGpKa training set | -2 » -3 |