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Esomeprazole

CAT: 0926-FE61562-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FE61562-01Size:100 mg
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CAS Number
119141-88-7
Synonyms
(S) -6-Methoxy-2- (((4-methoxy-3,5-dimethylpyridin-2-yl) methyl) sulfinyl) -1H-benzo[d]imidazole
MDL Number
MFCD23135254
Smiles
CC1=CN=C (C (=C1OC) C) C[S@] (=O) C2=NC3=C (N2) C=C (C=C3) OC
Molecular Formula
C17H19N3O3S
Molecular Weight
345.42 g/mol
Controlled
No

Chemical Information

Esomeprazole

Esomeprazole is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 1.4.3.4 (monoamine oxidase) inhibitor, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole.

CAS Number119141-88-7
PubChem CID9568614
IUPAC Name6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
Molecular FormulaC17H19N3O3S
Molecular Weight345.4
XLogP2.2
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity453
SMILES
CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
InChIKey
SUBDBMMJDZJVOS-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of Esomeprazole
CAS: 119141-88-7
CID: 9568614
Formula: C17H19N3O3S
MW: 345.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass345.11471265
Monoisotopic Mass345.11471265
Topological Polar Surface Area96.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3615903-01Esomeprazole
T2686-01Esomeprazole Magnesium
MBS5804441Esomeprazole hemistrontium
GTR19174742-01Esomeprazole Sodium

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