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Substance Name: Theophylline, 8,8'-ethylenebis-
RN: 1784-67-4
InChIKey: AZDQOGJHRRZXFQ-UHFFFAOYSA-N

Molecular Formula

  • C16-H18-N8-O4

Molecular Weight

  • 386.3702
 
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Names and Synonyms

Synonyms

  • 8,8'-Dimethylene-bis-theophylline
  • 8,8'-Ethylenebistheophylline
  • BRN 1192852
  • NSC 14404
  • Theophylline, 8,8'-ethylenebis-

Systematic Names

  • 1H-Purine-2,6-dione, 8,8'-(1,2-ethanediyl)bis(3,7-dihydro-1,3-dimethyl- (9CI)
  • Theophylline, 8,8'-ethylenebis-

Registry Numbers

CAS Registry Number

  • 1784-67-4

System Generated Number

  • 0001784674

Structure Descriptors

InChI

1S/C16H18N8O4/c1-21-11-9(13(25)23(3)15(21)27)17-7(19-11)5-6-8-18-10-12(20-8)22(2)16(28)24(4)14(10)26/h5-6H2,1-4H3,(H,17,19)(H,18,20)

InChIKey

AZDQOGJHRRZXFQ-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)CCc3[nH]c4c(n3)c(=O)n(c(=O)n4C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04374,