Molecule ID: mol30136

SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O

InChI: InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.20 AttenGpKa training set -3 » -4
9.50 AttenGpKa training set -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization