Molecule ID: mol11157
SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.02 | IUPAC digitized pKa | 0 » -1 |
| 4.09 | IUPAC digitized pKa | 0 » -1 |
| 4.16 | IUPAC digitized pKa | 0 » -1 |
| 4.23 | IUPAC digitized pKa | 0 » -1 |
| 4.31 | IUPAC digitized pKa | 0 » -1 |
| 4.36 | QSARToolbox | 0 » -1 |
| 4.39 | IUPAC digitized pKa | 0 » -1 |
| 4.48 | IUPAC digitized pKa | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |
| 4.50 | AttenGpKa training set | 0 » -1 |
| 4.58 | IUPAC digitized pKa | 0 » -1 |
| 6.30 | AttenGpKa training set | -1 » -2 |
| 6.30 | QSARToolbox | -1 » -2 |
| 6.30 | QSARToolbox | -1 » -2 |
| 6.42 | QSARToolbox | -1 » -2 |
| 6.42 | QSARToolbox | -1 » -2 |
| 6.43 | QSARToolbox | -1 » -2 |
| 6.43 | QSARToolbox | -1 » -2 |
| 6.62 | IUPAC digitized pKa | -1 » -2 |