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Phenprocoumon-d5

CAT: 0804-HY-A0145S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-A0145S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Phenprocoumon-d5 is the deuterium labeled Phenprocoumon. Phenprocoumon is a coumarin derivative that acts as a long acting oral anticoagulant and an antagonist of vitamin K.
CAS Number
121513-38-0
UNSPSC
12352005
Target
Isotope-Labeled Compounds; VD/VDR
Related Pathways
Others; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
CCC(C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H])C2=C(C3=CC=CC=C3OC2=O)O
Molecular Formula
C18H11D5O3
Molecular Weight
285.35
References & Citations
[1]Straubhaar B, et al. The prevalence of potential drug-drug interactions in patients with heart failure at hospital discharge. Drug Saf. 2006.|[2]DIETMAR TRENK, et al. Age-dependent differences in the effect of phenprocoumon on the vitamin K1-epoxide cycle in rats. Trenk D. J Pharm Pharmacol. 1980 Dec;32 (12) :828-32.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Phenprocoumon-d5
CAS Number121513-38-0
PubChem CID76973618
IUPAC Name4-hydroxy-3-[1-(2,3,4,5,6-pentadeuteriophenyl)propyl]chromen-2-one
Molecular FormulaC18H16O3
Molecular Weight285.3
XLogP3.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity420
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H]
InChI
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/i3D,4D,5D,8D,9D
InChIKey
DQDAYGNAKTZFIW-YQYLVRRTSA-N
Chemical Structure
2D Structure
2D structure of Phenprocoumon-d5
CAS: 121513-38-0
CID: 76973618
Formula: C18H16O3
MW: 285.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight285.3
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass285.141328098
Monoisotopic Mass285.141328098
Topological Polar Surface Area46.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity420
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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