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Substance Name: Theophylline, 8-isobutyl-
RN: 5770-30-9
InChIKey: NOEMEJJCNDUHJT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H16-N4-O2

Molecular Weight

  • 236.2734
 
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Names and Synonyms

Synonyms

  • 4-26-00-02479 (Beilstein Handbook Reference)
  • 8-Isobutyl theophylline
  • BRN 0235781
  • NSC 101801
  • Xanthine, 1,3-dimethyl-8-isobutyl-

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 5770-30-9

System Generated Number

  • 0005770309

Structure Descriptors

InChI

1S/C11H16N4O2/c1-6(2)5-7-12-8-9(13-7)14(3)11(17)15(4)10(8)16/h6H,5H2,1-4H3,(H,12,13)

InChIKey

NOEMEJJCNDUHJT-UHFFFAOYSA-N

Smiles

CC(C)Cc1[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 250mg/kg (250mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.