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Molecule
Esomeprazole Magnesium
CAS: 161973-10-0 · C34H36MgN6O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161973-10-0
- Molecular Formula
- C34H36MgN6O6S2
- Molecular Mass
- 713.14 g/mol
Identifiers
CAS Registry Number
161973-10-0
SMILES
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1.[Mg+2]
InChI Key
KWORUUGOSLYAGD-UHFFFAOYSA-N
InChI
InChI=1S/2C17H18N3O3S.Mg/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;/q2*-1;+2
Names and Synonyms
- Esomeprazole Magnesium Synonym
- Magnesium, bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-κO]-1H-benzimidazolato-κN3]-, (T-4)- Synonym
- Magnesium, bis[5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazolato]-, [T-4-(S),(S)]- Synonym
- (T-4)-Bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-κO]-1H-benzimidazolato-κN3]magnesium Synonym
- Esomeprazole magnesium Synonym
- H 199/18 Synonym
- Nexium Synonym
- (-)-Omeprazole magnesium Synonym
- (S)-Omeprazole magnesium Synonym
- Perprazole Synonym
- Raciper Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 713.14 g/mol | CAS Common Chemistry |
| 713.137 g/mol | RDKit | |
| 719.171 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=C(C(OC)=C(C1CS2=O[Mg+2]3(O=S(C=4[N-]C=5C=C(OC)C=CC5[N]43)CC6=NC=C(C(OC)=C6C)C)[N]7=C2[N-]C=8C=C(OC)C=CC87)C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C17H18N3O3S.Mg/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;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=KWORUUGOSLYAGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Esomeprazole magnesium | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 150.82 Ų | RDKit |
| LogP | 4.676880000000004 | RDKit |
| 4.6769 | RDKit | |
| Molar Refractivity | 189.7347999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 712.1988165719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 713.14 g/mol. Edit any field — others recompute live.
