Molecule ID: mol5501
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.51 | QSARToolbox | 0 » -1 |
| 3.87 | IUPAC digitized pKa | -1 » -2 |
| 3.93 | IUPAC digitized pKa | -1 » -2 |
| 4.00 | IUPAC digitized pKa | -1 » -2 |
| 4.05 | IUPAC digitized pKa | -1 » -2 |
| 4.06 | IUPAC digitized pKa | -1 » -2 |
| 4.10 | IUPAC digitized pKa | -1 » -2 |
| 4.14 | IUPAC digitized pKa | -1 » -2 |
| 4.27 | IUPAC digitized pKa | -1 » -2 |
| 4.39 | QSARToolbox | -1 » -2 |
| 4.40 | AttenGpKa training set | -1 » -2 |
| 4.48 | QSARToolbox | -1 » -2 |
| 6.17 | QSARToolbox | -2 » -3 |
| 6.26 | QSARToolbox | -3 » -4 |
| 6.27 | QSARToolbox | -3 » -4 |
| 6.50 | IUPAC digitized pKa | -3 » -4 |
| 6.50 | IUPAC digitized pKa | -3 » -4 |
| 6.50 | IUPAC digitized pKa | -3 » -4 |
| 6.52 | IUPAC digitized pKa | -3 » -4 |
| 6.53 | IUPAC digitized pKa | -3 » -4 |
| 6.54 | IUPAC digitized pKa | -3 » -4 |
| 6.56 | IUPAC digitized pKa | -3 » -4 |
| 6.60 | OCHEM | -3 » -4 |
| 6.74 | AttenGpKa training set | -3 » -4 |
| 6.97 | IUPAC digitized pKa | -3 » -4 |
| 7.10 | Baltruschat ChEMBL | -3 » -4 |
| 7.65 | QSARToolbox | -3 » -4 |
| 7.68 | IUPAC digitized pKa | -3 » -4 |
| 7.73 | IUPAC digitized pKa | -3 » -4 |