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Caffeine-13C3

CAT: 1459-CS-T-69830Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-T-69830Size:1 Each
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Description
Caffeine-13C3 is listed under Stable Isotopes 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-69830. 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
78072-66-9
Synonyms
Caffeine-13C3
Additionnal Information
Caffeine-13C3 is supplied with detailed characterization data compliant with regulatory guideline. Caffeine-13C3 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((13C)methyl)-3,7-dihydro-1H-purine-2,6-dione

Caffeine-(trimethyl-(13)C3) is a 13C-modified compound that is caffeine in which the carbon atoms of the three methyl groups at positions 1, 3 and 7 are replaced by 13C isotopes. It is a (13)C-modified compound and an oxopurine.

CAS Number78072-66-9
PubChem CID10241810
IUPAC Name1,3,7-tri((113C)methyl)purine-2,6-dione
Molecular FormulaC8H10N4O2
Molecular Weight197.17
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
[13CH3]N1C=NC2=C1C(=O)N(C(=O)N2[13CH3])[13CH3]
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
InChIKey
RYYVLZVUVIJVGH-VMIGTVKRSA-N
Chemical Structure
2D Structure
2D structure of 1,3,7-Tris((13C)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 78072-66-9
CID: 10241810
Formula: C8H10N4O2
MW: 197.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.17
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass197.09044008
Monoisotopic Mass197.09044008
Topological Polar Surface Area58.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
Isotope Atom Count3
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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CatalogName
AR-C01074-01Caffeine-13C3
sc-234260Caffeine-trimethyl-13C3
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