Metabolite 3-Hydroxyomeprazole
- Name
- 3-Hydroxyomeprazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 550KL7411S
- CAS number
- Not Available
- Weight
- Average: 361.415
Monoisotopic: 361.109626801 - Chemical Formula
- C17H19N3O4S
- InChI Key
- IGVYIWUGJPECAJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
- IUPAC Name
- (4-methoxy-2-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol
- SMILES
- COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=C(CO)C(OC)=C(C)C=N1
- Reactions
- Omeprazole 3-Hydroxyomeprazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.4557215 predictedDarkChem Lite v0.1.0 [M-H]- 183.71648 predictedDeepCCS 1.0 (2019) [M+H]+ 208.2625215 predictedDarkChem Lite v0.1.0 [M+H]+ 186.07448 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.3928215 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.97966 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014013
- ChemSpider
- 32697733
- ChEBI
- 188115
- Predicted Properties
Property Value Source Water Solubility 0.807 mg/mL ALOGPS logP 1.07 ALOGPS logP 1.15 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) 3.92 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.33 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.44 m3·mol-1 Chemaxon Polarizability 38.3 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 Yes Chemaxon