Molecule ID: mol30144

SMILES: Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1

InChI: InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.30 AttenGpKa training set 0 » -1
6.50 AttenGpKa training set -3 » -4
9.30 AttenGpKa training set -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization