Theophylline, 8,8'-pentamethylenebis(2-thio-

CAS 6466-31-5 MFCD01682176

化学结构图

6466-31-5
SMILES: Cn1c(=O)c2[nH]c(CCCCCc3nc4c([nH]3)c(=O)n(C)c(=S)n4C)nc2n(C)c1=S

化学属性

Mol. FormulaC19H24N8O2S2
Mol. Weight460.63

别名和识别编码

Chemical NameTheophylline, 8,8'-pentamethylenebis(2-thio-
InChIKeyBCADCRQRLZMCMC-UHFFFAOYSA-N
Synonym 8,8'-Pentamethylenebis(2-thiotheophylline)
Wiswesser Line NotationT56 BM DN FNYNVJ F1 GUS H1 C5- CT56 BM DN FNYNVJ F1GUS H1
Beilstein Registry Number1195579
CAS Number6466-31-5
PubChem Substance ID201650
InChIInChI=1S/C19H24N8O2S2/c1-24-14-12(16(28)26(3)18(24)30)20-10(22-14)8-6-5-7-9-11-21-13-15(23-11)25(2)19(31)27(4)17(13)29/h5-9H2,1-4H3,(H,20,22)(H,21,23)
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安全信息

RTECSXH6400000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#04412

系列性分类

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