Molecule ID: mol18112

SMILES: BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O

InChI: InChI=1S/C11H17BCl2N5O11P3/c12-33(27,30-32(25,26)11(13,14)31(22,23)24)28-1-4-6(20)7(21)10(29-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1,12H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t4-,6-,7-,10-,33?/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