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Tiotropium Bromide hydrate (BA679BR)

CAT: 0013-GTR19153638-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153638-01Size:100 mg
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Description
Tiotropium Bromide hydrate is a monohydrate of tiotropium bromide (Spiriva; Tiova; BA 679BR; tiopropium) that is an anticholinergic and bronchodilator and a muscarinic receptor antagonist.
CAS Number
139404-48-1
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
OC (C1=CC=CS1) (C (O[C@H]2C[C@@] ([N+]3 (C) C) ([H]) [C@@H]4O[C@@H]4[C@@]3 ([H]) C2) =O) C5=CC=CS5.[Br-].O
Molecular Formula
C19H22NO4S2.Br.xH2O
Molecular Weight
490.43
Notes
For research use only.

Chemical Information

Tiotropium Bromide Monohydrate

Tiotropium bromide hydrate is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist.

CAS Number139404-48-1
PubChem CID11431811
IUPAC Name[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
Molecular FormulaC19H24BrNO5S2
Molecular Weight490.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity564
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]
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-KFEMZTBUSA-M
Chemical Structure
2D Structure
2D structure of Tiotropium Bromide Monohydrate
CAS: 139404-48-1
CID: 11431811
Formula: C19H24BrNO5S2
MW: 490.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass489.02793
Monoisotopic Mass489.02793
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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