Molecule ID: mol20283
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChI: InChI=1S/C17H18N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.80 | Baltruschat ChEMBL | 1 » 0 |
| 2.80 | Baltruschat ChEMBL | 1 » 0 |