Molecule ID: mol29991
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChI: InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.80 | AttenGpKa training set | -1 » -2 |
| 6.60 | AttenGpKa training set | -2 » -3 |