Metabolite 5'-O-Desmethyl omeprazole
- Name
- 5'-O-Desmethyl omeprazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- QH71GLR6GT
- CAS number
- Not Available
- Weight
- Average: 331.389
Monoisotopic: 331.099062115 - Chemical Formula
- C16H17N3O3S
- InChI Key
- TWXDTVZNDQKCOS-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
- IUPAC Name
- 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-5-ol
- SMILES
- COC1=C(C)C=NC(CS(=O)C2=NC3=C(N2)C=C(O)C=C3)=C1C
- Reactions
- Omeprazole 5'-O-Desmethyl omeprazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.2394651 predictedDarkChem Lite v0.1.0 [M-H]- 197.8813651 predictedDarkChem Lite v0.1.0 [M-H]- 181.45107 predictedDeepCCS 1.0 (2019) [M+H]+ 198.6046651 predictedDarkChem Lite v0.1.0 [M+H]+ 198.5012651 predictedDarkChem Lite v0.1.0 [M+H]+ 183.80907 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.7668651 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.6864651 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.18898 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014011
- ChemSpider
- 8579886
- ChEBI
- 169791
- Predicted Properties
Property Value Source logP 2.29 Chemaxon pKa (Strongest Acidic) 9.02 Chemaxon pKa (Strongest Basic) 4.77 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.1 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.18 m3·mol-1 Chemaxon Polarizability 35.27 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon