Molecule ID: mol30070

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

InChI: InChI=1S/C11H17N5O10P2/c12-11-14-9-6(10(19)15-11)13-3-16(9)5-1-4(7(17)8(5)18)2-25-28(23,24)26-27(20,21)22/h3-5,7-8,17-18H,1-2H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,5-,7-,8+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.56 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization