(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: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)CIsomeric SMILES
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)CSynonyms(20)
(3H)tiotropium[3H]tiotropiumRefChem:1050232TiotropiumSpiriva186691-13-4tiotropium cationBA 679 BRBA-679 BRTiotropium ionBA-679-BRSpiriva RespimatUNII-0EB439235F0EB439235FCHEMBL4650755
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to (3H)tiotropium
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