Molecule ID: mol30196

SMILES: NC1=NC2C(N=CN2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5C(N)=NC=NC54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1

InChI: InChI=1S/C20H29N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)10(32)7(40-18)2-38-42(36,37)41-13-6(1-31)39-19(12(13)34)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-13,15-16,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,8?,9?,10-,11-,12-,13-,15?,16?,18-,19-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
12.71 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization