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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-bromo-4-methoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
RN: 155271-51-5
InChIKey: AJXUNUBTDNCKNZ-SOFGYWHQSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H17-Br-N4-O3

Molecular Weight

  • 405.2503
 
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Names and Synonyms

Synonyms

  • (E)-8-(2-(3-Bromo-4-methoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
  • (E)-8-(3-Bromo-4-methoxystyryl)caffeine

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-bromo-4-methoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-

Registry Numbers

CAS Registry Number

  • 155271-51-5

System Generated Number

  • 0155271515

Structure Descriptors

InChI

1S/C17H17BrN4O3/c1-20-13(8-6-10-5-7-12(25-4)11(18)9-10)19-15-14(20)16(23)22(3)17(24)21(15)2/h5-9H,1-4H3/b8-6+

InChIKey

AJXUNUBTDNCKNZ-SOFGYWHQSA-N

Smiles

COc1ccc(\C=C\c2nc3N(C)C(=O)N(C)C(=O)c3n2C)cc1Br

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 300mg/kg (300mg/kg)   United States Patent Document. Vol. #5543415,