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Clopidogrel-d4 (sulfate)

CAT: 0804-HY-107867S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107867S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Clopidogrel-d4 (sulfate) is the deuterium labeled Clopidogrel sulfate[1].
CAS Number
1219274-96-0
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=S(O)(O)=O.COC(C(C1=C(C([2H])=C([2H])C([2H])=C1[2H])Cl)N2CC3=C(SC=C3)CC2)=O
Molecular Formula
C16H14D4ClNO6S2
Molecular Weight
423.92
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

rac Clopidogrel-d4 Hydrogen Sulfate
CAS Number1219274-96-0
PubChem CID45038698
IUPAC Namemethyl 2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;sulfuric acid
Molecular FormulaC16H18ClNO6S2
Molecular Weight423.9
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity463
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(C(=O)OC)N2CCC3=C(C2)C=CS3)Cl)[2H])[2H].OS(=O)(=O)O
InChI
InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/i2D,3D,4D,5D;
InChIKey
FDEODCTUSIWGLK-QZFMBAIXSA-N
Chemical Structure
2D Structure
2D structure of rac Clopidogrel-d4 Hydrogen Sulfate
CAS: 1219274-96-0
CID: 45038698
Formula: C16H18ClNO6S2
MW: 423.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass423.0515143
Monoisotopic Mass423.0515143
Topological Polar Surface Area141 Ų
Heavy Atom Count26
Formal Charge0
Complexity463
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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