Molecule ID: mol30168

SMILES: NC1=NC=NC2C1N=CN2[C@H]1O[C@@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O

InChI: InChI=1S/C19H26N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-27)36-18(13(14)31)25-2-1-9(28)24-19(25)32/h1-2,5-8,10-14,16-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,10?,11-,12-,13-,14-,16?,17-,18-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
12.70 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization