Molecule ID: mol5500
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.89 | IUPAC digitized pKa | 2 » 1 |
| 3.49 | IUPAC digitized pKa | 0 » -1 |
| 3.50 | IUPAC digitized pKa | 0 » -1 |
| 3.56 | QSARToolbox | 0 » -1 |
| 3.56 | IUPAC digitized pKa | 0 » -1 |
| 3.65 | IUPAC digitized pKa | 0 » -1 |
| 3.65 | IUPAC digitized pKa | 0 » -1 |
| 3.70 | IUPAC digitized pKa | 0 » -1 |
| 3.80 | IUPAC digitized pKa | 0 » -1 |
| 3.95 | IUPAC digitized pKa | 0 » -1 |
| 5.78 | IUPAC digitized pKa | -1 » -2 |
| 5.82 | IUPAC digitized pKa | -1 » -2 |
| 5.83 | IUPAC digitized pKa | -1 » -2 |
| 5.88 | IUPAC digitized pKa | -1 » -2 |
| 5.88 | IUPAC digitized pKa | -1 » -2 |
| 5.93 | IUPAC digitized pKa | -1 » -2 |
| 6.01 | IUPAC digitized pKa | -1 » -2 |
| 6.06 | QSARToolbox | -1 » -2 |
| 6.06 | IUPAC digitized pKa | -1 » -2 |