Molecule ID: mol29903

SMILES: Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

InChI: InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8?/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.90 AttenGpKa training set 1 » 0
3.15 AttenGpKa training set 0 » -1
5.76 AttenGpKa training set -1 » -2
6.50 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization