Molecule ID: mol29882

SMILES: NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O

InChI: InChI=1S/C9H15N8O4P/c10-8(11)14-6-5-7(16-9(12)15-6)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
6.77 AttenGpKa training set 0 » -1
8.84 AttenGpKa training set -1 » -2
8.84 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization