Molecule ID: mol30185
SMILES: NC1=NC=NC2C1N=CN2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
InChI: InChI=1S/C20H27N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(39-19)2-37-41(35,36)40-14-7(1-31)38-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,10-14,18-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,10?,11-,12-,13-,14-,18?,19-,20-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 12.41 | AttenGpKa training set | -1 » -2 |