Molecule ID: mol29773
SMILES: Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
InChI: InChI=1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.89 | AttenGpKa training set | 0 » -1 |
| 4.89 | AttenGpKa training set | 0 » -1 |
| 7.37 | AttenGpKa training set | -1 » -2 |
| 7.37 | AttenGpKa training set | -1 » -2 |