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Molecule
(-)-Omeprazole
CAS: 119141-88-7 · C17H19N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119141-88-7
- Molecular Formula
- C17H19N3O3S
- Molecular Mass
- 345.42 g/mol
Identifiers
CAS Registry Number
119141-88-7
SMILES
COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
InChI Key
SUBDBMMJDZJVOS-DEOSSOPVSA-N
InChI
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)/t24-/m0/s1
Names and Synonyms
- (-)-Omeprazole Common Name
- 1H-Benzimidazole, 6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- Synonym
- 1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, (S)- Synonym
- 1H-Benzimidazole, 5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- Synonym
- 6-Methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Synonym
- (-)-Omeprazole Synonym
- (S)-Omeprazole Synonym
- Esomeprazole Synonym
- (S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole Synonym
- (S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Synonym
- (S)-(-)-Omeprazole Synonym
- (S)-Esomeprazole Synonym
- IZRA 40 Synonym
- Esofag Synonym
- Escz Synonym
- Inexium Synonym
- (S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.42 g/mol | CAS Common Chemistry |
| 345.4240000000001 g/mol | RDKit | |
| 345.424 g/mol | RDKit | |
| 346.425 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C | CAS Common Chemistry |
| InChI | 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)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUBDBMMJDZJVOS-DEOSSOPVSA-N | CAS Common Chemistry |
| Name | (-)-Omeprazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.1 Ų | RDKit |
| LogP | 2.8997400000000004 | RDKit |
| 2.8997 | RDKit | |
| Molar Refractivity | 93.02110000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 345.11471246800005 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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40
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.
External Resources
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MW = 345.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3O3S.
