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Pantoprazole sulfide-d8

CAT: 0804-HY-W699907-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W699907-01Size:5 mg
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Description
Pantoprazole sulfide-d8 is the deuterium labeled Pantoprazole sulfide. Pantoprazole sulfide is a metabolite of Pantoprazole (HY-17507), which is a proton-pump inhibitor[1].
CAS Number
1189977-42-1
UNSPSC
12352005
Target
Drug Metabolite; Isotope-Labeled Compounds; Proton Pump
Related Pathways
Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Smiles
FC(OC1=CC=C2C(N=C(N2)SC([2H])(C3=C(OC([2H])([H])[H])C(OC([2H])([2H])[2H])=C([2H])C([2H])=N3)[2H])=C1)F
Molecular Formula
C16H7D8F2N3O3S
Molecular Weight
375.42
References & Citations
[1]Xie ZY, et al. Biotransformation of pantoprazole by the fungus Cunninghamella blakesleeana. Xenobiotica. 2005 May;35 (5) :467-77.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Pantoprazole Sulfide-D7 (Major)
CAS Number1189977-42-1
PubChem CID57347660
IUPAC Name2-[dideuterio-[5,6-dideuterio-3-(deuteriomethoxy)-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-(difluoromethoxy)-1H-benzimidazole
Molecular FormulaC16H15F2N3O3S
Molecular Weight375.4
XLogP3.7
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity424
SMILES
[2H]COC1=C(C(=C(N=C1C([2H])([2H])SC2=NC3=C(N2)C=C(C=C3)OC(F)F)[2H])[2H])OC([2H])([2H])[2H]
InChI
InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/i1D3,2D,5D,6D,8D2
InChIKey
UKILEIRWOYBGEJ-SEXYRJDESA-N
Chemical Structure
2D Structure
2D structure of Pantoprazole Sulfide-D7 (Major)
CAS: 1189977-42-1
CID: 57347660
Formula: C16H15F2N3O3S
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass375.13043281
Monoisotopic Mass375.13043281
Topological Polar Surface Area94.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity424
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-W016033-01Pantoprazole sulfide
HY-17507S2Pantoprazole-d8
HY-W739793Pantoprazole-d8 (sodium)
HY-117225-01Pantoprazole sulfone
HY-17507-01Pantoprazole
HY-W709055Pantoprazole sulfone-d6 (major)
HY-17507A-01Pantoprazole (sodium)
HY-17507SPantoprazole-d6
HY-17507R-01Pantoprazole (Standard)
HY-17507S4Pantoprazole-d4

Alternative Products

CatalogName
sc-219554Pantoprazole Sulfide
CS-O-03598Pantoprazole-d8
AR-P30320-01Pantoprazole Sulfide Dimer
sc-208149Pantoprazole Sulfide N-Oxide (Pantoprazole Impurity)
AR-P01165-01Pantoprazole EP Impurity B (Pantoprazole Sulfide)
TRC-P183022-5MGPantoprazole Sulfide-D7 (Major)
TRC-P183030-10MGPantoprazole Sulfide N-Oxide
sc-222124Pantoprazole Sulfide-β-D-glucuronide
RFA85421-014-o-Demethyl-pantoprazole sulfide
294426-01Pantoprazole sulfide-b-D-glucuronide

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