Molecule ID: mol30139

SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OCC

InChI: InChI=1S/C15H25N5O11P2/c1-3-26-8-29-32(22,23)28-5-9-12(31-33(24,25)27-4-2)11(21)15(30-9)20-7-19-10-13(16)17-6-18-14(10)20/h6-7,9,11-12,15,21H,3-5,8H2,1-2H3,(H,22,23)(H,24,25)(H2,16,17,18)/t9-,11-,12-,15-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization