Molecule ID: mol29957

SMILES: O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1

InChI: InChI=1S/C10H15N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-7,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,4?,5-,6-,7?,9-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.44 AttenGpKa training set 2 » 1
0.97 AttenGpKa training set 2 » 1
5.30 AttenGpKa training set 0 » -1
12.00 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization