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Glurate-d5

CAT: 0804-HY-W701362-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W701362-02Size:1 g
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Description
Glurate-d5 (4-Acetylbutyric acid-d5; 5-Oxohexanoic acid-d5; NSC-5281-d5) is the deuterium labeled Glurate. Glurate (4-Acetylbutyric acid) is an acylating agent. Glurate can be used in the development of antiviral compounds, especially those targeting retroviruses such as herpes virus and HIV. Glurate can be used in the synthesis of acyclic nucleoside derivatives and 5-hydroxyhexanoic acid[1][2].
CAS Number
1246817-13-9
Product Name Alternative
4-Acetylbutyric acid-d5; 5-Oxohexanoic acid-d5; NSC-5281-d5
UNSPSC
12352211
Target
Drug Intermediate; HIV; Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Applications
COVID-19-anti-virus
Field of Research
Infection
Smiles
O=C(C([2H])([2H])[2H])C([2H])(CCC(O)=O)[2H]
Molecular Formula
C6H5D5O3
Molecular Weight
135.17
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Acetylbutyric Acid-d5 (Major)

See also: 5-Oxohexanoate (annotation moved to).

CAS Number1246817-13-9
PubChem CID71312826
IUPAC Name4,4,6,6,6-pentadeuterio-5-oxohexanoic acid
Molecular FormulaC6H10O3
Molecular Weight135.17
XLogP-0.3
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity117
SMILES
[2H]C([2H])([2H])C(=O)C([2H])([2H])CCC(=O)O
InChI
InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/i1D3,3D2
InChIKey
MGTZCLMLSSAXLD-WNWXXORZSA-N
Chemical Structure
2D Structure
2D structure of 4-Acetylbutyric Acid-d5 (Major)
CAS: 1246817-13-9
CID: 71312826
Formula: C6H10O3
MW: 135.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.17
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass135.094377906
Monoisotopic Mass135.094377906
Topological Polar Surface Area54.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity117
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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