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Substance Name: Theophylline, 8,8'-ethylenebis(2-thio-
RN: 1784-50-5
InChIKey: VUYGRECUFBNLNE-UHFFFAOYSA-N

Molecular Formula

  • C16-H18-N8-O2-S2

Molecular Weight

  • 418.504
 
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Names and Synonyms

Synonyms

  • 8,8'-Dimethylene-bis-(2-thiotheophylline)
  • 8,8'-Ethylenebis(2-thiotheophylline)
  • BRN 1192853
  • NSC 95918

Systematic Name

  • Theophylline, 8,8'-ethylenebis(2-thio-

Registry Numbers

CAS Registry Number

  • 1784-50-5

System Generated Number

  • 0001784505

Structure Descriptors

InChI

1S/C16H18N8O2S2/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

VUYGRECUFBNLNE-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n(c1=O)C)=S)[nH]c(n2)CCc1nc2c(n(C)c(n(c2[nH]1)C)=S)=O

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#04410,