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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-, (E)-
RN: 155271-19-5
InChIKey: NUCVQYMURUVBNY-FNORWQNLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H16-N4-O4

Molecular Weight

  • 340.3374
 
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Names and Synonyms

Synonyms

  • (E)-8-(2-(1,3-Benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
  • (E)-8-(3,4-Methylenedioxystyryl)caffeine

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-, (E)-

Registry Numbers

CAS Registry Number

  • 155271-19-5

System Generated Number

  • 0155271195

Structure Descriptors

InChI

1S/C17H16N4O4/c1-19-13(7-5-10-4-6-11-12(8-10)25-9-24-11)18-15-14(19)16(22)21(3)17(23)20(15)2/h4-8H,9H2,1-3H3/b7-5+

InChIKey

NUCVQYMURUVBNY-FNORWQNLSA-N

Smiles

Cn1c(nc2c1c(=O)n(c(=O)n2C)C)/C=C/c3ccc4c(c3)OCO4

Toxicity

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