Ketcher 11212314022D 1   1.00000     0.00000     0

 14 15  0     0  0            999 V2000
    4.2758    2.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -0.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0     0  0
  2 10  2  0     0  0
  3  8  1  0     0  0
  3 10  1  0     0  0
  3 12  1  0     0  0
  4  7  1  0     0  0
  4 11  1  0     0  0
  4 13  1  0     0  0
  5  9  1  0     0  0
  5 10  1  0     0  0
  5 14  1  0     0  0
  6  8  1  0     0  0
  6 11  2  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
M  ISO  3  12  13  13  13  14  13
M  END
> <ID>
CHEBI:178066

> <NAME>
caffeine-(trimethyl-(13)C3)

> <DEFINITION>
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.

> <STAR>
3

> <SYNONYM>
methyltheobromine-(13)C3; caffeine-trimethyl-(13)C3; caffeine-(13)C3; caffeine (trimethyl-(13)C3); 3,7-tri((13)C)methyl-1H-purine-2,6(3H,7H)-dione; (13)C3-caffeine; 1,3,7-tri((13)C)methylxanthine

> <IUPAC_NAME>
1,3,7-tris[((13)C)methyl]-3,7-dihydro-1H-purine-2,6-dione

> <FORMULA>
C5[13C]3H10N4O2

> <MASS>
197.171

> <MONOISOTOPIC_MASS>
197.09044

> <CHARGE>
0

> <SMILES>
[13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[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

> <CAS_REGISTRY_NUMBER>
78072-66-9

> <PUBMED_CITATION>
27578408; 35441859; 36839650

$$$$