[3H]TBZOH   

GtoPdb Ligand ID: 4766

Synonyms: α-[O-methyl-3H]dihydrotetrabenazine | [3H]-TBZOH  | [3H]dihydrotetrabenazine
   
Compound class: Synthetic organic
Comment: The location of the radiolballed hydrogen atom is not specified in the available literature and is therefore not represented in the image of the structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 41.93
Molecular weight 319.21
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(cc1OC)CCN1C2CC(O)C(C1)CC(C)C
Isomeric SMILES COc1cc2c(cc1OC)CCN1C2CC(O)C(C1)CC(C)C
InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
InChI Key WEQLWGNDNRARGE-UHFFFAOYSA-N
References
1. Varoqui H, Erickson JD. (1996)
Active transport of acetylcholine by the human vesicular acetylcholine transporter.
J. Biol. Chem., 271 (44): 27229-32. [PMID:8910293]