Molecule ID: mol31866
SMILES: OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O
InChI: InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8-,9-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.67 | OCHEM | 2 » 1 |
| 1.67 | OCHEM | 2 » 1 |
| 5.50 | OCHEM | 1 » 0 |
| 5.50 | OCHEM | 1 » 0 |