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5-O-Desmethyl Omeprazole

CAT: 0572-TRC-D292120-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D292120-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
151602-49-2
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
COc1c(C)cnc(CS(=O)c2nc3cc(O)ccc3[nH]2)c1C
Molecular Formula
C16H17N3O3S
Molecular Weight
331.39
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-o-Desmethylomeprazole

5'-O-Desmethyl omeprazole is a sulfoxide and a member of benzimidazoles.

CAS Number151602-49-2
PubChem CID10404448
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol
Molecular FormulaC16H17N3O3S
Molecular Weight331.4
XLogP1.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity439
SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)O
InChI
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKey
TWXDTVZNDQKCOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-o-Desmethylomeprazole
CAS: 151602-49-2
CID: 10404448
Formula: C16H17N3O3S
MW: 331.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass331.09906259
Monoisotopic Mass331.09906259
Topological Polar Surface Area107 Ų
Heavy Atom Count23
Formal Charge0
Complexity439
Isotope Atom Count0
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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Alternative Products

CatalogName
271687-015-O-Desmethyl omeprazole
CS-T-163715-O-Desmethyl Omeprazole Sulfide
0086455-O-Desmethyl Omeprazole-d3
RM-O132312-01Omeprazole Impurity L (5-O-Desmethyl Omeprazole)
sc-2172365-O-Desmethyl Omeprazole-d3 Sulfide
446424-01Desulfoxide O-Desmethyl Omeprazole discontinued
433762-014,5'-Di (desmethyl) Omeprazole
433763-014,5'-Di (desmethyl) Omeprazole Sulfide
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