Molecule ID: mol30204

SMILES: NC1=NC2C(N=CN2[C@H]2O[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)N1

InChI: InChI=1S/C20H27N10O12P/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(41-17)2-39-43(37,38)42-12-5(1-31)40-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-7,9-13,17-18,31-34H,1-2H2,(H,37,38)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,7?,9-,10-,11-,12-,13?,17-,18-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization