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668985-31-7 molecular structure
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5-methoxy-1-({5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}magnesio)-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole hydrate

ChemBase ID: 154001
Molecular Formular: C34H38MgN6O7S2
Molecular Mass: 731.13652
Monoisotopic Mass: 730.20938129
SMILES and InChIs

SMILES:
Cc1cnc(c(c1OC)C)C[S@](=O)c1nc2cc(ccc2n1[Mg]n1c2ccc(cc2nc1[S@@](=O)Cc1c(c(c(cn1)C)OC)C)OC)OC.O
Canonical SMILES:
COc1ccc2c(c1)nc(n2[Mg]n1c(nc2c1ccc(c2)OC)[S@@](=O)Cc1ncc(c(c1C)OC)C)[S@@](=O)Cc1ncc(c(c1C)OC)C.O
InChI:
InChI=1S/2C17H18N3O3S.Mg.H2O/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;;1H2/q2*-1;+2;/t2*24-;;/m00../s1
InChIKey:
LGRFYKXKCZKDLS-DIYDTZFBSA-N

Cite this record

CBID:154001 http://www.chembase.cn/molecule-154001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-1-({5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}magnesio)-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole hydrate
IUPAC Traditional name
5-methoxy-1-({5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-yl}magnesio)-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazole hydrate
Synonyms
Esomeprazole magnesium hydrate
Nexium
Omeprazole
(S)-Omeprazole magnesium hydrate
(T-4)-Bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-κO]-1H-benzimidazolato-κN3]-Magnesium hydrate
Nexium hydrate
Esomeprazole 镁盐 二水合物
(T-4)-Bis[5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazolato]magnesium 二水合物
CAS Number
668985-31-7
PubChem SID
162248140
PubChem CID
71311774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E7906 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.939777  H Acceptors 10 
H Donor LogD (pH = 5.5) 2.9232566 
LogD (pH = 7.4) 3.0960195  Log P 3.0984 
Molar Refractivity 188.546 cm3 Polarizability 76.07159 Å3
Polar Surface Area 132.48 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥5 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C34H36MgN6O6S2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E7906 external link
Biochem/physiol Actions
Esomeprazole magnesium dihydrate is a leading proton pump inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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