8-Ethyltheophylline 8-乙基-1,3-二甲基-2,3,6,7-四氢-1h-嘌呤-2,6-二酮

CAS 5770-28-5 MFCD00189265

化学结构图

5770-28-5
SMILES: CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C

化学属性

Mol. FormulaC9H12N4O2
Mol. Weight208.22

别名和识别编码

Chemical Name8-Ethyltheophylline
Synonym 1H-Purine-2,6-dione, 8-ethyl-3,7-dihydro-, 1,3-dimethyl- 1H-purine-2,6-dione, 8-ethyl-3,7-dihydro-1,3-dimethyl- 8-Ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
Wiswesser Line NotationT56 BM DN FNVNVJ C2 F1 H1
CAS Number5770-28-5
InChIKeyKTJSVELYMZTQJB-UHFFFAOYSA-N
PubChem Substance ID79838
InChIInChI=1S/C9H12N4O2/c1-4-5-10-6-7(11-5)12(2)9(15)13(3)8(6)14/h4H2,1-3H3,(H,10,11)
Chemical Name Translation8-乙基-1,3-二甲基-2,3,6,7-四氢-1h-嘌呤-2,6-二酮
Canonical SMILESO=C(N1C)N(C)C2=C(NC(CC)=N2)C1=O
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分类

  • {uni_hamburg} no charge; nitrogen heterocycle; aromatic; large ring; fused rings; 5ring; 6ring; 9ring; urea; amide; lactame; 1fragment

相关文献及参考

  • Short: IV/8A Title: Enthalpies of Fusion and Transition of Organic Compounds Author: Zhang, Z.-Y.; Frenkel, M.; March, K.N.; Wilhoit, R.C. Editor: Marsh, K.N. Source: Landolt-Börnstein, New Series Volume: IV/8A Year: 1995 Keyword: organic compounds; enthaly of fusion; melting point; phase transition ISBN: 3-540-58854-X ISBN: 978-3-540-58854-2 Internet Resource: DOI:10.1007/b55145 RefComment: VIII, 588 pages.

安全信息

RTECSXH5200000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 175 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 14,1202,1971

系列性分类

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