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1,3,7-Tris[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione
[CAS# 72238-85-8]

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Identification
Name 1,3,7-Tris[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione
Synonyms Caffeine-d9; Caffeine-d9 (1,3,7-trimethyl-d9)
Molecular Structure CAS#: 72238-85-8, 1,3,7-Tris[(<sup>2</sup>H<sub>3</sub>)methyl]-3,7-dihydro-1H-purine-2,6-dione
Molecular Formula C8HD9N4O2
Molecular Weight 203.25
CAS Registry Number 72238-85-8
SMILES [2H]C([2H])([2H])n1cnc2c1c(=O)n(c(=O)n2C([2H])([2H])[2H])C([2H])([2H])[2H]
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
Properties
Density 1.524g/cm3 (Cal.)
Boiling point 416.789°C at 760 mmHg (Cal.)
Flash point 205.867°C (Cal.)
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