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Substance Name: Theophylline, 8,8'-trimethylenebis(2-thio-
RN: 6466-29-1
InChIKey: CKNRZZMPKSYJCP-UHFFFAOYSA-N

Molecular Formula

  • C17-H20-N8-O2-S2

Molecular Weight

  • 432.531
 
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Names and Synonyms

Synonyms

  • 8,8'-Trimethylenebis(2-thiotheophylline)
  • BRN 1193815
  • NSC 95921

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 6466-29-1

System Generated Number

  • 0006466291

Structure Descriptors

InChI

1S/C17H20N8O2S2/c1-22-12-10(14(26)24(3)16(22)28)18-8(20-12)6-5-7-9-19-11-13(21-9)23(2)17(29)25(4)15(11)27/h5-7H2,1-4H3,(H,18,20)(H,19,21)

InChIKey

CKNRZZMPKSYJCP-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n(c1=O)C)=S)[nH]c(n2)CCCc1nc2c(n(C)c(n(c2[nH]1)C)=S)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01414,