Molecule ID: mol30000

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

InChI: InChI=1S/C12H20N5O8P/c1-2-23-26(21,22)25-8-5(3-18)24-11(7(8)19)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-9,11,18-19H,2-3H2,1H3,(H,21,22)(H3,13,15,16,20)/t5-,6?,7-,8-,9?,11-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.27 AttenGpKa training set 0 » -1
12.74 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization