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Esomeprazole-d6 (sodium)

CAT: 0804-HY-17023SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17023SSize:1 mg
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Description
Esomeprazole-d6 sodium is the deuterium labeled Esomeprazole. Esomeprazole ((S) -Omeprazole) is a potent and orally active proton pump inhibitor and reduces acid secretion through inhibition of the H+, K+-ATPase in gastric parietal cells. Esomeprazole has the potential for symptomatic gastroesophageal reflux disease research[1][2][3].
CAS Number
922731-04-2
Product Name Alternative
(S) -Omeprazole-d6 (sodium) ; (-) -Omeprazole-d6 (sodium)
UNSPSC
12352005
Target
Isotope-Labeled Compounds; Proton Pump
Type
Isotope-Labeled Compounds
Related Pathways
Membrane Transporter/Ion Channel; Others
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
CC(C(OC([2H])([2H])[2H])=C(C=N1)C)=C1C[S@@](C(NC2=C3)=NC2=CC=C3OC([2H])([2H])[2H])=O.[Na]
Molecular Formula
C17H13D6N3NaO3S
Molecular Weight
374.44
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Wayne Goh, et al. Use of proton pump inhibitors as adjunct treatment for triple-negative breast cancers. An introductory study. J Pharm Pharm Sci. 2014;17 (3) :439-46.|[3]Christina Nelson, et al. Therapeutic Efficacy of Esomeprazole in Cotton Smoke-Induced Lung Injury Model. Front Pharmacol. 2017 Jan 26;8:16.|[4]Thomas J Johnson, et al. Esomeprazole: a clinical review. Am J Health Syst Pharm. 2002 Jul 15;59 (14) :1333-9.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Esomeprazole-d6 Sodium
CAS Number922731-04-2
PubChem CID87489301
Molecular FormulaC17H19N3NaO3S
Molecular Weight374.4
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity453
SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=C(C(=C3C)OC([2H])([2H])[2H])C.[Na]
InChI
InChI=1S/C17H19N3O3S.Na/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);/i3D3,4D3;
InChIKey
HVAJOLFRLWQQQL-SKCUOGQWSA-N
Chemical Structure
2D Structure
2D structure of Esomeprazole-d6 Sodium
CAS: 922731-04-2
CID: 87489301
Formula: C17H19N3NaO3S
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass374.14214241
Monoisotopic Mass374.14214241
Topological Polar Surface Area96.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity453
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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