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Substance Name: 1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo- (9CI)
RN: 5438-71-1
InChIKey: NGBYKZGOXFIONW-UHFFFAOYSA-N

Molecular Formula

  • C11-H14-N4-O4

Molecular Weight

  • 266.2556
 
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Names and Synonyms

Synonyms

  • 8-(3-Carboxypropyl)theophylline
  • 8-Theophyllinebutyric acid
  • NSC 14374

Systematic Names

  • 1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo- (9CI)
  • Theophylline-8-butyric acid

Registry Numbers

CAS Registry Number

  • 5438-71-1

System Generated Number

  • 0005438711

Structure Descriptors

InChI

1S/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)

InChIKey

NGBYKZGOXFIONW-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)CCCC(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04358,