Molecule ID: mol35017
SMILES: CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChI: InChI=1S/C15H26N5O13P3S/c1-15(2,3)5-37-14-18-11(16)8-12(19-14)20(6-17-8)13-10(22)9(21)7(31-13)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-7,9-10,13,21-22H,4-5H2,1-3H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t7-,9-,10-,13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.54 | QSARToolbox | 0 » -1 |