Metabolite 5-hydroxyesomeprazole
- Name
- 5-hydroxyesomeprazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 361.415
Monoisotopic: 361.109626801 - Chemical Formula
- C17H19N3O4S
- InChI Key
- CMZHQFXXAAIBKE-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
- IUPAC Name
- (4-methoxy-6-{[(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=NC=C(CO)C(OC)=C1C
- Reactions
- Esomeprazole 5-hydroxyesomeprazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.9233215 predictedDarkChem Lite v0.1.0 [M-H]- 209.0785215 predictedDarkChem Lite v0.1.0 [M-H]- 208.9233215 predictedDarkChem Lite v0.1.0 [M-H]- 209.0785215 predictedDarkChem Lite v0.1.0 [M-H]- 182.86974 predictedDeepCCS 1.0 (2019) [M-H]- 182.86974 predictedDeepCCS 1.0 (2019) [M+H]+ 210.1041215 predictedDarkChem Lite v0.1.0 [M+H]+ 210.0690215 predictedDarkChem Lite v0.1.0 [M+H]+ 210.1041215 predictedDarkChem Lite v0.1.0 [M+H]+ 210.0690215 predictedDarkChem Lite v0.1.0 [M+H]+ 185.22774 predictedDeepCCS 1.0 (2019) [M+H]+ 185.22774 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.7864215 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.5143215 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.7864215 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.5143215 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.05754 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.05754 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061091
- Predicted Properties
Property Value Source Water Solubility 0.749 mg/mL ALOGPS logP 1.05 ALOGPS logP 1.15 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) 3.93 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 38.43 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