Metabolite Active Metabolite of Esomeprazole
- Name
- Active Metabolite of Esomeprazole
- Description
- Not Available
- Structure
Structure for Active Metabolite of Esomeprazole
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 328.409
Monoisotopic: 328.111972525 - Chemical Formula
- C17H18N3O2S
- InChI Key
- NNKKOITVFGCNKQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1
- IUPAC Name
- 5,13-dimethoxy-4,6-dimethyl-9-thia-2lambda5,10,17-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-2-ylium
- SMILES
- COC1=CC2=C(C=C1)N=C1N2SCC2=C(C)C(OC)=C(C)C=[N+]12
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000t-1921000000-1ac65f28e2d96b12b30b - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.78966 predictedDeepCCS 1.0 (2019) [M+H]+ 181.14766 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.24081 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4470950
- ChEMBL
- CHEMBL1201400
- ZINC
- ZINC000000000728
- Predicted Properties
Property Value Source Water Solubility 0.00946 mg/mL ALOGPS logP 0.03 ALOGPS logP 0.05 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.16 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 103.93 m3·mol-1 Chemaxon Polarizability 36.5 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon