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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
RN: 147700-34-3
InChIKey: BPIQNFNKBYWCNB-VOTSOKGWSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H20-N4-O5.1/2H2-O

Molecular Weight

  • 372.379
 
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Names and Synonyms

Synonym

  • (E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)

Registry Numbers

CAS Registry Number

  • 147700-34-3

System Generated Number

  • 0147700343

Molecular Formulas

Molecular Formula

  • C18-H20-N4-O5.1/2H2-O

Molecular Formula Fragments

  • C18-H20-N4-O5
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C18H20N4O5/c1-21-16-14(17(23)22(2)18(21)24)19-13(20-16)7-6-10-8-11(25-3)15(27-5)12(9-10)26-4/h6-9H,1-5H3,(H,19,20)/b7-6+

InChIKey

BPIQNFNKBYWCNB-VOTSOKGWSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)/C=C/c3cc(c(c(c3)OC)OC)OC

Toxicity

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