Molecule ID: mol29749

SMILES: CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1N

InChI: InChI=1S/C11H17N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-9,11,17-19H,2,12H2,1H3/t5-,7-,8-,9?,11-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization