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Caffeine-d9

CAT: 1459-CS-T-50193Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-T-50193Size:1 Each
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Description
Caffeine-d9 is listed under Pesticide Standards and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Caffeine. The product is supplied by Clearsynth under CAT No. CS-T-50193. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
72238-85-8
Synonyms
Caffeine-d9
Molecular Formula
C 8 HD 9 N 4 O 2
Molecular Weight
203.25
Additionnal Information
Caffeine-d9 is supplied with detailed characterization data compliant with regulatory guideline. Caffeine-d9 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Caffeine.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

1,3,7-Tris((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione

Caffeine-d9 is a deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium. It has a role as an adenosine receptor antagonist. It is an oxopurine and a deuterated compound.

CAS Number72238-85-8
PubChem CID13001304
IUPAC Name1,3,7-tris(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC8H10N4O2
Molecular Weight203.25
XLogP-0.1
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity293
SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3,2D3,3D3
InChIKey
RYYVLZVUVIJVGH-GQALSZNTSA-N
Chemical Structure
2D Structure
2D structure of 1,3,7-Tris((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 72238-85-8
CID: 13001304
Formula: C8H10N4O2
MW: 203.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.25
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass203.13686629
Monoisotopic Mass203.13686629
Topological Polar Surface Area58.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
Isotope Atom Count9
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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Alternative Products

CatalogName
AR-C01066-01Caffeine-d9
C0110-02Caffeine-d9 (3,7-Dihydro-1,3,7-trimethyl-d9-1H-purine-2,6-dione, Oxopurine-d9, Coffeine-d9)
TB0470Caffeine

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