Caffeine, 6-thio-

CAS 13182-58-6 MFCD01737701

化学结构图

13182-58-6
SMILES: CN1C=NC2=C1C(=S)N(C)C(=O)N2C

化学属性

Mol. FormulaC8H10N4OS
Mol. Weight210.28

别名和识别编码

Chemical NameCaffeine, 6-thio-
Synonym 2H-Purin-2-one, 1,3,6,7-tetrahydro-1,3,7-trimethyl-6-thioxo- 6-Thiocaffeine M & B 6227 1,3,7-Trimethyl-6-thioxo-1,3,6,7-tetrahydro-purin-2-one
CAS Number13182-58-6
Beilstein Registry Number0205182
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分类

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

相关文献及参考

  • Short: III/35D3 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 3: Heterocycles Author: Gupta, R.R.; Jain, M.; Lechner, M.D.; Mikhova, B.M. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D3 Year: 2007 Keyword: C-13; NMR; carbon-13; chemical shifts; coupling constants; heterocycles; nuclear magnetic resonance ISBN: 978-3-540-29731-4 ISBN: 3-540-29731-6 Internet Resource: DOI: 10.1007/978-3-540-47067-0 RefComment: VIII, 342 p., 1 illus., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. NMR is now a leading technique and a powerful tool for the investigation of the structure and interaction of molecules. The present Landolt-Börnstein volume III/35 Nuclear Magnetic Resonance (NMR) Data is therefore of major interest to all scientists and engineers who use NMR to study the structure and the binding of molecules. Volume III/35 "NMR-Data" is divided into several subvolumes and parts. Subvolume III/35A contains the nuclei B-11 and P-31, subvolume III/35B contains the nuclei F-19 and N-15, subvolume III/35C contains the nucleus H-1, subvolume III/35D contains the nucleus C-13, subvolume III/35E contains the nucleus O-17, and subvolume III/35G contains the nucleus Se-77. More nuclei are planned for future volumes.

安全信息

RTECSEV6640100
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 960 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   BJPCAL British Journal of Pharmacology and Chemotherapy.  (London, UK)
   V.1-33, 1946-68.  For publisher information, see BJPCBM.
   Volume(issue)/page/year: 17,196,1961

系列性分类


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