Molecule ID: mol37347

SMILES: O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O

InChI: InChI=1S/C9H15N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,12-13H,3H2,(H,10,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.50 QSARToolbox -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization