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Substance Name: Theophylline-8-acetic acid
RN: 5439-51-0
InChIKey: ROGKZDYGTGQMHE-UHFFFAOYSA-N

Molecular Formula

  • C9-H10-N4-O4

Molecular Weight

  • 238.202
 
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Names and Synonyms

Synonyms

  • 0-26-00-00575 (Beilstein Handbook Reference)
  • BRN 0264650
  • NSC 14365
  • Theophylline-8-acetic acid

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 5439-51-0

System Generated Number

  • 0005439510

Structure Descriptors

InChI

1S/C9H10N4O4/c1-12-7-6(8(16)13(2)9(12)17)10-4(11-7)3-5(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)

InChIKey

ROGKZDYGTGQMHE-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 320mg/kg (320mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04360,