Molecule ID: mol19970
SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
InChI: InChI=1S/C21H35N6O7PS/c1-13-11-27(19(30)23-17(13)28)16-10-14(24-26-22)15(34-16)12-33-35(31,25-21(5,6)7)32-8-9-36-18(29)20(2,3)4/h11,14-16H,8-10,12H2,1-7H3,(H,25,31)(H,23,28,30)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.45 | Baltruschat ChEMBL | -1 » -2 |