Metabolite Omeprazole sulfone

Name
Omeprazole sulfone
Description
Not Available
Structure
Synonyms
Not Available
UNII
76X040Z74O
CAS number
Not Available
Weight
Average: 361.415
Monoisotopic: 361.109626801
Chemical Formula
C17H19N3O4S
InChI Key
IXEQEYRTSRFZEO-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
IUPAC Name
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
SMILES
COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=C(C)C(OC)=C(C)C=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-0910000000-e860e146ba017ec91053
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0049000000-9dc934f300a0291f5b5b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-5249000000-28eed3ed0b6d0d3a5a74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0239000000-769be1ab07f1eb7cee67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-3925000000-c8b66f1cbd90b0e8a37d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0921000000-5a4f1a2b82127de35c01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gwr-2893000000-2da5012f737c3f7ce2f4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.0850215
predicted
DarkChem Lite v0.1.0
[M-H]-200.4270215
predicted
DarkChem Lite v0.1.0
[M-H]-182.08852
predicted
DeepCCS 1.0 (2019)
[M+H]+199.8510215
predicted
DarkChem Lite v0.1.0
[M+H]+199.9118215
predicted
DarkChem Lite v0.1.0
[M+H]+184.44652
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.2347215
predicted
DarkChem Lite v0.1.0
[M+Na]+200.4906215
predicted
DarkChem Lite v0.1.0
[M+Na]+191.16478
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014012
ChemSpider
128709
BindingDB
50139805
ChEBI
166518
ChEMBL
CHEMBL1344
ZINC
ZINC000013559434
Predicted Properties
PropertyValueSource
Water Solubility0.0798 mg/mLALOGPS
logP1.8ALOGPS
logP2.41Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.29Chemaxon
pKa (Strongest Basic)4.47Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area94.17 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity93.14 m3·mol-1Chemaxon
Polarizability36.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon