The Drug Ontology

Last uploaded: November 15, 2024
Preferred Name

tiotropium
Synonyms

(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane

7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane

BA 679 BR

BA-679 BR

Definitions

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[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.

ID

http://purl.obolibrary.org/obo/CHEBI_90960

alternative label

(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane

7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane

BA 679 BR

BA-679 BR

charge

+1

database_cross_reference

PMID:20856827

Reaxys:9806715

PMID:20508873

CAS:186691-13-4

PMID:16357953

PMID:26604737

PMID:19281093

definition

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[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.

formula

C19H22NO4S2

has role

http://purl.obolibrary.org/obo/CHEBI_48876

http://purl.obolibrary.org/obo/CHEBI_35523

has_obo_namespace

chebi_ontology

has_related_synonym

(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane

7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane

BA 679 BR

BA-679 BR

has_RxCUI

69120

id

CHEBI:90960

in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR

inchi

InChI=1S/C19H22NO4S2/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/q+1/t11-,12-,13+,16-,17+

inchikey

LERNTVKEWCAPOY-DZZGSBJMSA-N

label

tiotropium

mass

392.515

monoisotopicmass

392.09848

notation

CHEBI:90960

prefLabel

tiotropium

smiles

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

subClassOf

http://purl.obolibrary.org/obo/CHEBI_35267

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