Molecule ID: mol30219
SMILES: Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChI: InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.60 | AttenGpKa training set | 4 » 3 |
| 2.20 | AttenGpKa training set | 2 » 1 |
| 6.52 | AttenGpKa training set | -2 » -3 |
| 9.50 | AttenGpKa training set | -4 » -5 |