Molecule ID: mol20568
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O
InChI: InChI=1S/C17H20N6O7S/c18-15-12-16(20-7-19-15)23(8-21-12)17-14(26)13(25)11(30-17)6-29-31(27,28)22-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,22,24-26H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | Baltruschat ChEMBL | 0 » -1 |