Metabolite Active Metabolite of Rabeprazole

Name
Active Metabolite of Rabeprazole
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 342.435
Monoisotopic: 342.127622589
Chemical Formula
C18H20N3O2S
InChI Key
HGSXCFCOXJLVEZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N3O2S/c1-13-11-20-14(10-17(13)23-9-5-8-22-2)12-24-21-16-7-4-3-6-15(16)19-18(20)21/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3/q+1
IUPAC Name
5-(3-methoxypropoxy)-4-methyl-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
COCCCOC1=C(C)C=[N+]2C3=NC4=C(C=CC=C4)N3SCC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ldi-9453000000-cfa474c7447734cfd620
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.96275
predicted
DeepCCS 1.0 (2019)
[M+H]+182.32076
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.43285
predicted
DeepCCS 1.0 (2019)
ZINC
ZINC000001914575
Predicted Properties
PropertyValueSource
Water Solubility0.0057 mg/mLALOGPS
logP0.25ALOGPS
logP-0.29Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)-2.5Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area40.16 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity108.33 m3·mol-1Chemaxon
Polarizability38.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon