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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluoro-2-methylphenyl)ethenyl)-7-methyl-,(E)-, hydrate (2:1)
RN: 155272-02-9
InChIKey: IKQHZRDCJZBXGQ-ZHACJKMWSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H21-F-N4-O2.1/2H2-O

Molecular Weight

  • 356.3989
 
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Names and Synonyms

Synonym

  • (E)-1,3-Diethyl-8-(3-fluoro-2-methylstyryl)-7-methylxanthine hemihydrate

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluoro-2-methylphenyl)ethenyl)-7-methyl-,(E)-, hydrate (2:1)

Registry Numbers

CAS Registry Number

  • 155272-02-9

System Generated Number

  • 0155272029

Molecular Formulas

Molecular Formula

  • C19-H21-F-N4-O2.1/2H2-O

Molecular Formula Fragments

  • C19-H21-F-N4-O2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C19H21FN4O2/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(4)15(21-17)11-10-13-8-7-9-14(20)12(13)3/h7-11H,5-6H2,1-4H3/b11-10+

InChIKey

IKQHZRDCJZBXGQ-ZHACJKMWSA-N

Smiles

CCn1c2c(c(=O)n(c1=O)CC)n(c(n2)/C=C/c3cccc(c3C)F)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 100mg/kg (100mg/kg)   United States Patent Document. Vol. #5543415,