Showing Compound Omeprazole, BAN, INN, JAN, USA (FDB021863)

Record Information

Version

1.0

Creation date

2011-06-15 18:05:25 UTC

Update date

2018-05-29 01:52:39 UTC

Primary ID

FDB021863

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Omeprazole, BAN, INN, JAN, USA

Description

Omeprazole, also known as prilosec, belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety. Based on a literature review a significant number of articles have been published on Omeprazole.

CAS Number

73590-58-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 109 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	4.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.66 m³·mol⁻¹	ChemAxon
Polarizability	37.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H19N3O3S

IUPAC name

6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

InChI Identifier

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)

InChI Key

SUBDBMMJDZJVOS-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C

Average Molecular Weight

345.416

Monoisotopic Molecular Weight

345.114712179

Classification

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Sulfinylbenzimidazole
Anisole
Alkyl aryl ether
Methylpyridine
Pyridine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Sulfoxide
Azacycle
Ether
Sulfinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:77260 )
sulfoxide (CHEBI:77260 )
pyridines (CHEBI:77260 )
benzimidazoles (CHEBI:77260 )

Ontology

Blurred vision

Psychiatric disorders:

Confusion

Gastrointestinal disorders:

Nervous system disorders:

Headache

Ingestion

Parenteral:

Intravenous

Biological location:

Biofluid and excreta:

Blood

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Drug

Pharmaceutical industry:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.11%; H 5.54%; N 12.16%; O 13.90%; S 9.28%	CCD
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Omeprazole, BAN, INN, JAN, USA, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udj-0902000000-cfa5184c794ea62ab995	Spectrum
Predicted GC-MS	Omeprazole, BAN, INN, JAN, USA, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014i-1669000000-51f9342d7e4bbd0356b2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-002f-0900000000-412912cbbcdbd1b34699	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0901000000-189e81fb724041d50498	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0f6t-0900000000-db101d248a4e861d4c3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0uds-0900000000-f579fb74ac97c56dd3eb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-eefbf9686f0313da581e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-363d6954875894f433ba	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0f6t-1900000000-d8c64d496f1d9b3ed465	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-1669000000-51f9342d7e4bbd0356b2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0f6t-0900000000-d21755acc44ff2d29cfa	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0f80-2900000000-9989d19c171c612ea3dc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-f74adb7f41e2d390b602	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-0409000000-2b0fcbe3df799f1ec241	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0uei-0900000000-58302b1ea18e3edd3c3a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-402a71bf70e5c334e30e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0900000000-47fc966796e8dcf3bab0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-002f-0900000000-412912cbbcdbd1b34699	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0006-0900000000-a0fafeeed7c16763d785	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-f37aa5029ed7b67f1ca0	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0509000000-a35086072388d122723e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0902000000-cf6c80499c6b8e76c5d5	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ul9-3900000000-2356754b2ae17bd3bc19	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-0709000000-1b29375937cfcb406414	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0900000000-3383df9e4bfd7979d5e5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-4fb7ec8321857498646d	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		Spectrum