Molecule ID: mol30099

SMILES: CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)C[C@@H]1OP(=O)(O)OCC

InChI: InChI=1S/C14H25N5O9P2/c1-3-24-29(20,21)26-6-10-9(28-30(22,23)25-4-2)5-11(27-10)19-8-18-12-13(15)16-7-17-14(12)19/h7-12,14H,3-6H2,1-2H3,(H,20,21)(H,22,23)(H2,15,16,17)/t9-,10+,11+,12?,14?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization