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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3-dimethyl-, (E)-
RN: 155271-18-4
InChIKey: AVFMEQZKKIUQAF-GQCTYLIASA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H14-N4-O4

Molecular Weight

  • 326.3106
 
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Names and Synonyms

Synonyms

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 155271-18-4

System Generated Number

  • 0155271184

Structure Descriptors

InChI

1S/C16H14N4O4/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)6-4-9-3-5-10-11(7-9)24-8-23-10/h3-7H,8H2,1-2H3,(H,17,18)/b6-4+

InChIKey

AVFMEQZKKIUQAF-GQCTYLIASA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)/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,