Molecule ID: mol30215
SMILES: Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
InChI: InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.65 | QSARToolbox | 2 » 1 |
| 2.40 | AttenGpKa training set | 0 » -1 |
| 2.98 | AttenGpKa training set | -1 » -2 |
| 6.56 | AttenGpKa training set | -2 » -3 |
| 9.54 | AttenGpKa training set | -4 » -5 |
| 10.11 | AttenGpKa training set | -4 » -5 |