Molecule ID: mol29952
SMILES: Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI: InChI=1S/C11H15N4O8P/c12-6-1-4-7(10(18)14-6)13-3-15(4)11-9(17)8(16)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,16-17H,2H2,(H3,12,14,18)(H2,19,20,21)/t5-,8-,9-,11-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.49 | AttenGpKa training set | -2 » -3 |