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Esomeprazole Magnesium trihydrate

CAT: 0607-A3399-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0607-A3399-500Size:500 mg
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Description
Proton pump inhibitor
CAS Number
217087-09-7
Product Name Alternative
magnesium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide;trihydrate
Sequence
(S)-Omeprazole magnesium trihydrate
Field of Research
Membrane Transporter Ion Channel Proton Pump
Purity
0.9832
Solubility
≥110.6 mg/mL in DMSO; ≥39 mg/mL in EtOH; insoluble in H2O
Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.[Mg+2]
Molecular Formula
C34H42MgN6O9S2
Molecular Weight
767.17
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Esomeprazole magnesium trihydrate

See also: Esomeprazole (annotation moved to); Omeprazole (annotation moved to); Esomeprazole Magnesium (annotation moved to) ... View More ...

CAS Number217087-09-7
PubChem CID21121303
IUPAC Namemagnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
Molecular FormulaC34H42MgN6O9S2
Molecular Weight767.2
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count10
Heavy Atom Count52
Formal Charge0
Complexity453
SMILES
CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.[Mg+2]
InChI
InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1
InChIKey
VEVZQDGATGBLIC-OXLUMUBXSA-N
Chemical Structure
2D Structure
2D structure of Esomeprazole magnesium trihydrate
CAS: 217087-09-7
CID: 21121303
Formula: C34H42MgN6O9S2
MW: 767.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight767.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count10
Exact Mass766.2305110
Monoisotopic Mass766.2305110
Topological Polar Surface Area166 Ų
Heavy Atom Count52
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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