Molecule ID: mol30181
SMILES: NC1=NC2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1
InChI: InChI=1S/C19H27N8O12P/c20-8-1-2-26(19(33)23-8)17-12(31)13(6(3-28)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,9-14,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,9?,10-,11-,12-,13-,14?,16-,17-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 12.77 | AttenGpKa training set | -1 » -2 |