Molecule ID: mol18116
SMILES: BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChI: InChI=1S/C11H19BN5O11P3/c12-31(25,28-30(23,24)4-29(20,21)22)26-1-5-7(18)8(19)11(27-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4,12H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-,31?/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.40 | Baltruschat ChEMBL | -2 » -3 |
| 8.40 | Baltruschat ChEMBL | -2 » -3 |