Molecule ID: mol29975

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

InChI: InChI=1S/C12H20N5O7P/c1-2-22-25(20,21)24-6-3-8(23-7(6)4-18)17-5-14-9-10(17)15-12(13)16-11(9)19/h5-10,18H,2-4H2,1H3,(H,20,21)(H3,13,15,16,19)/t6-,7+,8+,9?,10?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization