Ketcher 11212310552D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    9.9335   -6.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335   -5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6655   -6.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6655   -5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -7.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -5.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6166   -5.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6166   -6.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2044   -6.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0675   -7.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7996   -4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -8.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6655   -8.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335   -8.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -9.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1166   -4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6166   -3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1167   -4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6166   -3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674   -5.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0     0  0
  1  2  1  0     0  0
  8  3  1  0     0  0
  4  3  2  0     0  0
  7  4  1  0     0  0
  1  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  6  4  1  0     0  0
 11  6  2  0     0  0
  9  7  1  0     0  0
  9  8  2  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 12 14  1  0     0  0
 12 15  1  0     0  0
  7 16  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
 16 19  1  0     0  0
  2 20  1  0     0  0
 20 21  1  0     0  0
 20 22  1  0     0  0
 20 23  1  0     0  0
A   13
D
A   14
D
A   15
D
A   17
D
A   18
D
A   19
D
A   21
D
A   22
D
A   23
D
M  END
> <ID>
CHEBI:177330

> <NAME>
caffeine-d9

> <DEFINITION>
A deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium.

> <STAR>
3

> <SYNONYM>
d9-caffeine; caffeine-[d9]; caffeine-(trimethyl-d9); 1,3,7-tris(trideuteriomethyl)purine-2,6-dione

> <IUPAC_NAME>
1,3,7-tris[((2)H3)methyl]-3,7-dihydro-1H-purine-2,6-dione

> <FORMULA>
C17H28N4O2

> <MASS>
320.437

> <MONOISOTOPIC_MASS>
320.22123

> <CHARGE>
0

> <SMILES>
CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C

> <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

> <CAS_REGISTRY_NUMBER>
72238-85-8

> <PUBMED_CITATION>
32428751; 33276087; 34974129; 35690181

$$$$