Molecule ID: mol20118

SMILES: CC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI: InChI=1S/C14H21N5O4/c1-3-7(2)18-12-9-13(16-5-15-12)19(6-17-9)14-11(22)10(21)8(4-20)23-14/h5-8,10-11,14,20-22H,3-4H2,1-2H3,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.70 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization