Omeprazole Impurity U

CAT: 1299-RM-O132321-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O132321-02Size:25 mg

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CAS Number

317807-10-6

Synonyms

2- (((3,5-dimethyl-4-nitropyridin-2-yl) methyl) sulfinyl) -5-methoxy-1H-benzo[d]imidazole

Molecular Formula

C16H16N4O4S

Molecular Weight

360.39

Target Alternative Name

Omeprazole

Product Name Synonym

2- (((3,5-dimethyl-4-nitropyridin-2-yl) methyl) sulfinyl) -5-methoxy-1H-benzo[d]imidazole

Chemical Information

4-Desmethoxy-4-nitro Omeprazole

CAS Number	317807-10-6
PubChem CID	9906891
IUPAC Name	2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfinyl]-6-methoxy-1H-benzimidazole
Molecular Formula	C16H16N4O4S
Molecular Weight	360.4
XLogP	2.1
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	517

SMILES

CC1=CN=C(C(=C1[N+](=O)[O-])C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC

InChI

InChI=1S/C16H16N4O4S/c1-9-7-17-14(10(2)15(9)20(21)22)8-25(23)16-18-12-5-4-11(24-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,18,19)

InChIKey

PFDONLPWKWJOCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 317807-10-6

CID: 9906891

Formula: C16H16N4O4S

MW: 360.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	360.4
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	360.08922618
Monoisotopic Mass	360.08922618
Topological Polar Surface Area	133 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	517
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes