Basic information
- Name:
Magnesium,bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-kO]-1H-benzimidazolato-kN3]-, hydrate (1:3), (T-4)-
- Superlist Name:
- Esomeprazole magnesium trihydrate
- CAS No.:
217087-09-7
- Molecular Structure:
![Molecular Structure of 217087-09-7 (Magnesium,bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-kO]-1H-benzimidazolato-kN3]-, hydrate (1:3), (T-4)-)](http://www.lookchem.com/300w/2010/077/217087-09-7.jpg)
- Formula:
- 2(C17H18N3O3S).Mg.3(H2O)
- Molecular Weight:
- 767.17
- Synonyms:
- Magnesium,bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-kO]-1H-benzimidazolato-kN3]-, trihydrate, (T-4)- (9CI);(S)-Omeprazole magnesium trihydrate;Esomeprazole magnesium;Nexium;
- Melting Point:
- 184-189 °C (dec.)
- Boiling Point:
- 600 °C at 760 mmHg
- Flash Point:
- 316.7 °C
- Appearance:
- off-white powder
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Specification
The IUPAC name of Esomeprazole magnesium trihydrate is magnesium 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide trihydrate. With the CAS registry number 217087-09-7, it is also named as Nexium. The product's categories are Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is off-white powder, which is used as gastric proton-pump inhibitor. In addition, its molecular formula is 2(C17H18N3O3S).Mg.3(H2O) and molecular weight is 767.17.
The other characteristics of Esomeprazole magnesium trihydrate can be summarized as: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 15; (3)Rotatable Bond Count: 10; (4)Exact Mass: 766.23051; (5)MonoIsotopic Mass: 766.23051; (6)Topological Polar Surface Area: 166; (7)Heavy Atom Count: 52; (8)Complexity: 453; (9)Flash Point: 316.7 °C; (10)Enthalpy of Vaporization: 89.31 kJ/mol; (11)Boiling Point: 600 °C at 760 mmHg; (12)Vapour Pressure: 2.35E-14 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Mg+2].O=S(c1[n-]c2ccc(OC)cc2n1)Cc3ncc(c(OC)c3C)C.O=S(c1[n-]c2ccc(OC)cc2n1)Cc3ncc(c(OC)c3C)C.O.O.O
(2)InChI: InChI=1/2C17H18N3O3S.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;;;
(3)InChIKey: VEVZQDGATGBLIC-UHFFFAOYAQ
(4)Std. 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;;;
(5)Std. InChIKey: VEVZQDGATGBLIC-UHFFFAOYSA-N