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

CAS 1784-50-5 MFCD01682266

化学结构图

1784-50-5
SMILES: Cn1c(=O)c2[nH]c(CCc3nc4c([nH]3)c(=O)n(C)c(=S)n4C)nc2n(C)c1=S

化学属性

Mol. FormulaC16H18N8O2S2
Mol. Weight418.54

别名和识别编码

Chemical NameTheophylline, 8,8'-ethylenebis(2-thio-
Synonym 8,8'-Dimethylene-bis-(2-thiotheophylline) 8,8'-Ethylenebis(2-thiotheophylline)
Wiswesser Line NotationT56 BM DN FNYNVJ F1 GUS H1 C2- CT56 BM DN FNYNVJ F1GUS H1
Beilstein Registry Number1192853
CAS Number1784-50-5
InChIKeyVUYGRECUFBNLNE-UHFFFAOYSA-N
PubChem Substance ID96988
InChIInChI=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)
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安全信息

RTECSXH5220000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 56 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#04410

系列性分类

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