Molecule ID: mol30202
SMILES: CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O
InChI: InChI=1S/C21H27N10O11P/c1-2-6-13(12(34)19(40-6)31-5-25-9-15(31)27-21(23)29-17(9)36)42-43(37,38)39-3-7-10(32)11(33)18(41-7)30-4-24-8-14(30)26-20(22)28-16(8)35/h4-7,10-13,18-19,32-34H,2-3H2,1H3,(H,37,38)(H3,22,26,28,35)(H3,23,27,29,36)/t6-,7-,10-,11-,12-,13-,18-,19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.49 | AttenGpKa training set | 3 » 2 |
| 2.51 | AttenGpKa training set | 2 » 1 |
| 9.34 | AttenGpKa training set | -2 » -3 |
| 10.38 | AttenGpKa training set | -2 » -3 |