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Substance Name: Theophylline, 8,8'-tetramethylenebis(2-thio-
RN: 6466-30-4
InChIKey: NSONFMCGPFMALE-UHFFFAOYSA-N

Molecular Formula

  • C18-H22-N8-O2-S2

Molecular Weight

  • 446.558
 
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Names and Synonyms

Synonyms

  • 8,8-Tetramethylene-bis-(2-thiotheophylline)
  • BRN 1194378
  • NSC 95926

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 6466-30-4

System Generated Number

  • 0006466304

Structure Descriptors

InChI

1S/C18H22N8O2S2/c1-23-13-11(15(27)25(3)17(23)29)19-9(21-13)7-5-6-8-10-20-12-14(22-10)24(2)18(30)26(4)16(12)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)

InChIKey

NSONFMCGPFMALE-UHFFFAOYSA-N

Smiles

C(CCCc1[nH]c2c(n(c(n(c2n1)C)=S)C)=O)c1[nH]c2c(n(c(n(c2n1)C)=S)C)=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#04411,