[3H]tiotropium
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Molecular Identity
[3H]tiotropium
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID: 5487427
Tiotropium is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist.
2D Structure
Properties
C19H22NO4S2+
Molecular Formula
392.50
Molecular Weight
g/mol
392.0990
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
116
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
564
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
[3H]tiotropium(3H)tiotropiumRefChem:1050232TiotropiumSpirivatiotropium cation186691-13-4Tiotropium ionBA 679 BRBA-679 BRUNII-0EB439235F0EB439235FBA-679-BRCHEMBL46507557-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide
Data from PubChem (NCBI)
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