Molecule ID: mol30197

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

InChI: InChI=1S/C20H29N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(34)13(6(1-31)39-19)41-42(36,37)38-2-7-10(32)11(33)18(40-7)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-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization