Molecule ID: mol11470
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.52 | QSARToolbox | 0 » -1 |
| 3.57 | QSARToolbox | 0 » -1 |
| 3.73 | IUPAC digitized pKa | 0 » -1 |
| 3.93 | IUPAC digitized pKa | 0 » -1 |
| 3.99 | IUPAC digitized pKa | 0 » -1 |
| 4.09 | IUPAC digitized pKa | 0 » -1 |
| 4.10 | IUPAC digitized pKa | 0 » -1 |
| 4.20 | IUPAC digitized pKa | 0 » -1 |
| 6.15 | QSARToolbox | -2 » -3 |
| 6.20 | QSARToolbox | -2 » -3 |
| 6.21 | QSARToolbox | -2 » -3 |
| 6.35 | IUPAC digitized pKa | -2 » -3 |
| 6.40 | Baltruschat ChEMBL | -2 » -3 |
| 6.41 | IUPAC digitized pKa | -2 » -3 |
| 6.44 | IUPAC digitized pKa | -2 » -3 |
| 6.48 | IUPAC digitized pKa | -2 » -3 |
| 6.51 | IUPAC digitized pKa | -2 » -3 |
| 7.06 | AttenGpKa training set | -2 » -3 |
| 7.20 | IUPAC digitized pKa | -2 » -3 |
| 7.24 | IUPAC digitized pKa | -2 » -3 |