Molecule ID: mol29976

SMILES: CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO

InChI: InChI=1S/C12H20N5O7P/c1-2-22-25(20,21)24-9-6(3-18)23-12(8(9)19)17-5-16-7-10(13)14-4-15-11(7)17/h4-9,11-12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,7?,8-,9-,11?,12-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.11 AttenGpKa training set 2 » 1
12.51 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization