Molecule ID: mol30182

SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1

InChI: InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-27)37-17(12(13)31)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7+,10+,11+,12-,13-,16+,17-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization