Molecule ID: mol29881

SMILES: NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1

InChI: InChI=1S/C9H15N8O4P/c10-6-5-7(15-9(14-6)16-8(11)12)17(3-13-5)1-2-21-4-22(18,19)20/h3H,1-2,4H2,(H2,18,19,20)(H6,10,11,12,14,15,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization