CHEBI:32230 - tiotropium bromide hydrate

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ChEBI Name tiotropium bromide hydrate
ChEBI ID CHEBI:32230
Definition A hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C19H24BrNO5S2
Net Charge 0
Average Mass 490.434
Monoisotopic Mass 489.02793
InChI InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;
InChIKey MQLXPRBEAHBZTK-SEINRUQRSA-M
SMILES [Br-].O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.O
Roles Classification
Biological Role(s): muscarinic antagonist
A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
Application(s): muscarinic antagonist
A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
bronchodilator agent
An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
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ChEBI Ontology
Outgoing tiotropium bromide hydrate (CHEBI:32230) has role bronchodilator agent (CHEBI:35523)
tiotropium bromide hydrate (CHEBI:32230) has role muscarinic antagonist (CHEBI:48876)
tiotropium bromide hydrate (CHEBI:32230) is a hydrate (CHEBI:35505)
Incoming Stiolto Respimat (CHEBI:90958) has part tiotropium bromide hydrate (CHEBI:32230)
Synonyms Sources
(1α,2β,4β,5α,7β)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromide—water (1/1) IUPAC
6beta,7beta-Epoxy-3beta-hydroxy-8-methyl-1alphaH,5alphaH-tropanium bromide, di-2-thienylglycolate ChemIDplus
Tiotropium bromide monohydrate KEGG DRUG
Manual Xrefs Databases
D01929 KEGG DRUG
Tiotropium_bromide Wikipedia
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Registry Numbers Types Sources
13952485 Reaxys Registry Number Reaxys
411207-31-3 CAS Registry Number ChemIDplus
411207-31-3 CAS Registry Number KEGG DRUG
Citations Waiting for Citations Types Sources
16357953 PubMed citation Europe PMC
19281093 PubMed citation Europe PMC
20508873 PubMed citation Europe PMC
20856827 PubMed citation Europe PMC
Last Modified
15 January 2016