Molecule ID: mol18117

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

InChI: InChI=1S/C12H21BN5O11P3S/c1-33-12-16-9(14)6-10(17-12)18(3-15-6)11-8(20)7(19)5(28-11)2-27-32(13,26)29-31(24,25)4-30(21,22)23/h3,5,7-8,11,19-20H,2,4,13H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7-,8-,11-,32?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization