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Tiotropium-[d3] Iodide

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Tiotropium-[d3] Iodide

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General Information
Catalog: BLP-008156
CAS: 412010-61-8
Molecular Formula: C19H19D3NO4S2I
Molecular Weight: 522.44

Chemical Structure

Description	An isotope labelled derivative of Tiotropium bromide. Tiotropium bromide is an anticholinergic bronchodilator used in the management of chronic obstructive pulmonary disease.
Synonyms	(1R,2R,4S,5S,7S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9-(D3)methyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0,4]nonan-9-ium iodide
IUPAC Name	[(1S,2S,4R,5R)-9-methyl-9-(trideuteriomethyl)-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;iodide
Related CAS	136310-93-5 (unlabelled bromide salt)
Canonical SMILES	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[I-]
InChI	InChI=1S/C19H22NO4S2.HI/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+;/i1D3;/t11?,12-,13+,16-,17+,20?;
InChI Key	RUEAYGJREXBEDJ-XPLMEEORSA-M
Purity	95% by HPLC; 98% atom D