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705357 Sigma-Aldrich

3,7-Dimethylxanthine-(dimethyl-d6)

98 atom % D, 98% (CP)

Synonym: 2,6-Dihydroxy-3,7-dimethylpurine-(dimethyl-d6), 3,7-Dimethyl-1H-purine-2,6-dione-(dimethyl-d6), Theobromine-(dimethyl-d6)

  • CAS Number 117490-40-1

  • Empirical Formula (Hill Notation) C7D6H2N4O2

  • Molecular Weight 186.20

  •  MDL number MFCD09952291

  •  PubChem Substance ID 329762552

  •  NACRES NA.24

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Properties

Related Categories Caffeine and Caffeine Metabolites, Metabolites and Bioactive Compounds, Stable Isotopes More...
Quality Level   200
isotopic purity   98 atom % D
assay   98% (CP)
mp   345 °C
mass shift   M+6
storage temp.   −20°C
SMILES string   [2H]C([2H])([2H])N1C(=O)NC(=O)c2c1ncn2C([2H])([2H])[2H]
InChI   1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
InChI key   YAPQBXQYLJRXSA-WFGJKAKNSA-N

Description

Packaging

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Safety & Documentation

Safety Information

Symbol 
GHS07  GHS07
Signal word 
Warning
Hazard statements 
RIDADR 
NONH for all modes of transport
WGK Germany 
1

Documents

Certificate of Analysis (COA)

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