Molecule ID: mol30184
SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
InChI: InChI=1S/C20H25N10O10P/c21-19-25-14-12(16(33)27-19)23-5-29(14)11-2-8(32)10(39-11)4-37-41(35,36)40-9-1-7(3-31)38-18(9)30-6-24-13-15(30)26-20(22)28-17(13)34/h5-11,18,31-32H,1-4H2,(H,35,36)(H3,21,25,27,33)(H3,22,26,28,34)/t7-,8-,9+,10+,11+,18+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.69 | AttenGpKa training set | 2 » 1 |
| 2.71 | AttenGpKa training set | 0 » -1 |
| 9.37 | AttenGpKa training set | -1 » -2 |
| 10.39 | AttenGpKa training set | -2 » -3 |