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

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.40 Baltruschat ChEMBL -2 » -3
8.40 Baltruschat ChEMBL -2 » -3
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Charge States and Microspecies Visualization