Molecule ID: mol29026

SMILES: Nc1ncnc2c1ncn2CCOP(=O)(O)O

InChI: InChI=1S/C7H10N5O4P/c8-6-5-7(10-3-9-6)12(4-11-5)1-2-16-17(13,14)15/h3-4H,1-2H2,(H2,8,9,10)(H2,13,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.22 AttenGpKa training set 1 » 0
4.16 AttenGpKa training set 0 » -1
6.90 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization