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Chemical Entities of Biological Interest Ontology
Last uploaded:
November 5, 2024
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| Preferred Name | tiotropium bromide | |
| Synonyms |
BA 679BR 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide tiotropium bromide BA-679 BR (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide BA 679 BR |
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| Definitions |
An organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_90959 |
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| charge |
0
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| database_cross_reference |
CAS:136310-93-5 PMID:20856827 PMID:19281093 Wikipedia:Tiotropium_bromide PMID:16357953 PMID:20508873 PMID:26756006 PMID:26604737 Reaxys:11069044 PMID:26692823
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| definition |
An organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.
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| formula |
C19H22BrNO4S2
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| has role | ||
| has_obo_namespace |
chebi_ontology
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| has_related_synonym |
BA 679BR 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide tiotropium bromide BA-679 BR (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide BA 679 BR
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|
| id |
CHEBI:90959
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| in_subset | ||
| inchi |
InChI=1S/C19H22NO4S2.BrH/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/q+1;/p-1/t11-,12-,13+,16-,17+;
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| inchikey |
DQHNAVOVODVIMG-FOGIBKMMSA-M
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| label |
tiotropium bromide
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| mass |
472.419
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| monoisotopicmass |
471.01736
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| notation |
CHEBI:90959
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| prefLabel |
tiotropium bromide
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| 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.[Br-]
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| treeView | ||
| subClassOf |
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