International Journal of Computational and Theoretical Chemistry 2017; 5(3): 25-29 http://www.sciencepublishinggroup.com/j/ijctc doi: 10.11648/j.ijctc.20170503.11 ISSN: 2376-7286 (Print); ISSN: 2376-7308 (Online) Chemsketch Study of Phenobarbital: An Antiepileptic Drug Katanguru Laxmi Department of Chemistry, Chaitanya Bharathi Institute of Technology (CBIT), Hyderabad, India Email address: katangurulaxmi@gmail.com To cite this article: Katanguru Laxmi. Chemsketch Study of Phenobarbital: An Antiepileptic Drug. International Journal of Computational and Theoretical Chemistry. Vol. 5, No. 3, 2017, pp. 25-29. doi: 10.11648/j.ijctc.20170503.11 Received: March 24, 2017; Accepted: April 19, 2017; Published: May 27, 2017 Abstract: Phenobarbital belongs to the class of medications called barbiturates. It is used to treat insomnia (difficulty sleeping) and as a sedative to relieve the symptoms of anxiety or tension. It is also used for the control of certain types of seizures. It works by slowing down the brain and nervous system. Phenobarbital is a barbiturate, nonselective central nervous system depressant which is primarily used as a sedative hypnotic and also as an anticonvulsant in subhypnotic doses. Keywords: Phenobarbital, An Anticonvulsant and CNS Activity, ACD/ChemSketch, ACD/3D Viewer 1. Introduction Phenobarbital belongs to a class of drugs known as barbiturate anticonvulsants/hypnotics [1]- [3]. Barbiturates are substituted pyrimidine derivatives in which the basic structure common to these drugs is barbituric acid, a substance which has no central nervous system (CNS) activity. CNS activity is obtained by substituting alkyl, alkenyl, or aryl groups on the pyrimidine ring. Phenobarbital is chemically Designated as 5-Ethyl -5-phenyl barbituric acid. Phenobarbital (Figure 1) works by controlling the abnormal electrical activity in the brain that occurs during a seizure. This medication is also used for a short time (usually no more than 2 weeks) to help calm you or help you sleep during periods of anxiety [4]- [6]. Figure 1. structure of Phenobarbital. 1.1. Hypothetical Study of Phenobarbital ACD/Labs [7]- [9] provides a Chemical Naming Service that will use our powerful software to quickly and accurately name compounds. ACD/Name features enhanced naming capabilities that allow you to generate systematic names according to both IUPAC and CAS Index nomenclature rules, in addition to generating chemical structures from names. Molecular Formula of Phenobarbital is C 12 H 12 N 2 O 3 and its Molecular Weight is 232.24. Name of structure 5-ethyl-5-phenylpyrimidine-2,4,6 (1H,3H,5H)-trione. InChI name of Phenobarbital. InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13- 11(17)14-10(12)16/h3-7H,2H2,1H3, (H2,13,14,15,16,17). The IUPAC International Chemical Identifier, InChI, was developed as an accurate code to denote the exact configuration of a molecule. With the InChI code, a molecule is unambiguously described by means of its stereochemistry, tautomeric, isotope and electronic charge information [10]- [11]. The IUPAC International Chemical Identifier (InChI ) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Initially developed by IUPAC and NIST from 2000 to 2005, the format and algorithms are non-proprietary. The current version is 1.04 and was released in September 2011. Prior to 1.04, the software was freely available under the open source LGPL license, but it now uses a custom license called IUPAC-InChI Trust License. An InChI label is generated by converting an input