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Omeprazole-13C, d3

CAT: 0804-HY-B0113S3-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0113S3-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Omeprazole-13C, d3 is a 13C-labeled and deuterium labeled Omeprazole. Omeprazole (H 16868), a proton pump inhibitor (PPI), is available for treatment of acid-related gastrointestinal disorders. Omeprazole shows competitive inhibition of CYP2C19 activity with a Ki of 2 to 6 μM[1]. Omeprazole also inhibits growth of Gram-positive and Gram-negative bacteria[2].Omeprazole is a potent brain penetrant neutral sphingomyelinase (N-SMase) inhibitor (exosome inhibitor) [3].
CAS Number
1261395-28-1
Product Name Alternative
H 16868-13CD3
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Autophagy; Bacterial; Isotope-Labeled Compounds; Phospholipase; Proton Pump
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Autophagy; Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Others
Field of Research
Cancer; Infection; Metabolic Disease
Purity
98.00
Solubility
10 mM in DMSO
Smiles
CC(C(OC)=C(C=N1)C)=C1CS(C(NC2=C3)=NC2=CC=C3O[13C]([2H])([2H])[2H])=O
Molecular Formula
C16 13CH16D3N3O3S
Molecular Weight
349.43
Precautions
H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Li XQ, et al. Comparison of inhibitory effects of the proton pump-inhibiting drugs omeprazole, esomeprazole, lansoprazole, pantoprazole, and rabeprazole on human cytochrome P450 activities. Drug Metab Dispos. 2004 Aug;32 (8) :821-7.; Jonkers D, et al. Omeprazole inhibits growth of gram-positive and gram-negative bacteria including Helicobacter pylori in vitro. J Antimicrob Chemother. 1996 Jan;37 (1) :145-50.; Huarui Zhang, et al. Advances in the discovery of exosome inhibitors in cancer. J Enzyme Inhib Med Chem. 2020 Dec;35 (1) :1322-1330.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Omeprazole 13CD3
CAS Number1261395-28-1
PubChem CID49849808
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuterio(113C)methoxy)-1H-benzimidazole
Molecular FormulaC17H19N3O3S
Molecular Weight349.4
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
[2H][13C]([2H])([2H])OC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=C(C(=C3C)OC)C
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)/i3+1D3
InChIKey
SUBDBMMJDZJVOS-LBDFIVMYSA-N
Chemical Structure
2D Structure
2D structure of Omeprazole 13CD3
CAS: 1261395-28-1
CID: 49849808
Formula: C17H19N3O3S
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass349.13689772
Monoisotopic Mass349.13689772
Topological Polar Surface Area96.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity453
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-O-03017Omeprazole-13C, d3
AR-O01341-01Omeprazole-13C-d3
ESS0270-01Omeprazole-13C, D3 Sulfone
ESS0268-01Omeprazole-13C, D3 Sulfide
ESS0271-01Omeprazole-13C, D3 Sulfone N-Oxide
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A2845-5Omeprazole

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