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Substance Name: Theophylline, 8-hexyl-
RN: 5429-37-8
InChIKey: SHZWWHZISZGGHB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H20-N4-O2

Molecular Weight

  • 264.327
 
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Names and Synonyms

Synonyms

  • 8-Hexyltheophylline
  • BRN 1134371
  • NSC 14129
  • Theophylline, 8-hexyl-
  • Xanthine, 1,3-dimethyl-8-hexyl-

Systematic Names

  • 1H-Purine-2,6-dione, 8-hexyl-3,7-dihydro-1,3-dimethyl- (9CI)
  • Theophylline, 8-hexyl-

Registry Numbers

CAS Registry Number

  • 5429-37-8

System Generated Number

  • 0005429378

Structure Descriptors

InChI

1S/C13H20N4O2/c1-4-5-6-7-8-9-14-10-11(15-9)16(2)13(19)17(3)12(10)18/h4-8H2,1-3H3,(H,14,15)

InChIKey

SHZWWHZISZGGHB-UHFFFAOYSA-N

Smiles

CCCCCCc1[nH]c2c(n1)n(c(=O)n(c2=O)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.