Molecule ID: mol18113

SMILES: BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O

InChI: InChI=1S/C12H19BCl2N5O11P3S/c1-35-11-18-8(16)5-9(19-11)20(3-17-5)10-7(22)6(21)4(30-10)2-29-34(13,28)31-33(26,27)12(14,15)32(23,24)25/h3-4,6-7,10,21-22H,2,13H2,1H3,(H,26,27)(H2,16,18,19)(H2,23,24,25)/t4-,6-,7-,10-,34?/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.00 Baltruschat ChEMBL -2 » -3
7.00 Baltruschat ChEMBL -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization