loading...| 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 BA-679 BR BA 679 BR 7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane |
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| 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 |
|
| charge |
+1 |
|
| database_cross_reference |
Reaxys:9806715 CAS:186691-13-4 PMID:20856827 PMID:19281093 PMID:16357953 PMID:20508873 PMID:26604737 |
|
| 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 | ||
| has_obo_namespace |
chebi_ontology |
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| 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 BA-679 BR BA 679 BR 7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane |
|
| id |
CHEBI:90960 |
|
| in_subset | ||
| 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 |
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| treeView | ||
| subClassOf |