Molecule ID: mol17880

SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

InChI: InChI=1S/C12H20N5O12P3S/c1-33-12-15-9(13)6-10(16-12)17(3-14-6)11-8(19)7(18)5(28-11)2-27-32(25,26)29-31(23,24)4-30(20,21)22/h3,5,7-8,11,18-19H,2,4H2,1H3,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.40 Baltruschat ChEMBL -3 » -4
8.40 Baltruschat ChEMBL -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization