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Substance Name: Isocaffeine
RN: 519-32-4
InChIKey: LPHGQDQBBGAPDZ-UHFFFAOYSA-N

Molecular Formula

  • C8-H10-N4-O2

Molecular Weight

  • 194.193
 
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Names and Synonyms

Results Name

  • Isocaffeine

Synonyms

  • 1,3,9-Trimethylxanthine
  • EINECS 208-267-7
  • NSC 28332

Systematic Names

  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3,9-trimethyl- (9CI)
  • 3,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6-dione
  • Isocaffeine (8CI)

Registry Numbers

CAS Registry Number

  • 519-32-4

System Generated Number

  • 0000519324

Structure Descriptors

InChI

1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3

InChIKey

LPHGQDQBBGAPDZ-UHFFFAOYSA-N

Smiles

Cn1cnc2c1n(c(=O)n(c2=O)C)C