Structure & Deep Data of Emapunil (C23H23N5O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Emapunil molecule contains a total of 56 bond(s). There are 33 non-H bond(s), 20 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 18 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amide(s) (aliphatic), 1 urea (-thio) derivative(s), and 1 Pyrimidine(s). Images of the chemical structure of Emapunil are given below:

The 2D chemical structure image of Emapunil is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Emapunil are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Emapunil is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Emapunil. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Emapunil Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Emapunil

  The SMILES string of Emapunil is CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(C)c3cnc(nc23)c4ccccc4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Emapunil.

• Structure Data File (SDF/MOL File) of Emapunil

  The structure data file (SDF/MOL File) of Emapunil is available for download in the SDF page of Emapunil, which provides the information about the atoms, bonds, connectivity and coordinates of Emapunil. The Emapunil structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Emapunil

  The molecular formula of Emapunil is available in chemical formula page of Emapunil, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Emapunil

  The molecular weight of Emapunil is available in molecular weight page of Emapunil, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Emapunil

  The Emapunil compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Emapunil including the various registry numbers, if available:

  • AC 5216|XBD173|N-Ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-N-(phenylmethyl)-9H-purine-9-acetamide
  • 9H-Purine-9-acetamide,N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-N-(phenylmethyl)-
  • N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(phenylmethyl)acetamide
  • N-benzyl-N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-acetamide
  • J-690266
  • B4832
  • XBD173, >=98% (HPLC)
  • N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide
  • BDBM50266889
  • EX-A1040

  • OG837L732J
  • GTPL8704
  • N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
  • N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
  • AC 5216
  • XBD-173
  • 226954-04-7
  • Emapunil

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Emapunil Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Emapunil?
C23H23N5O2
How many atoms and what are the elements included the Emapunil molecule?
53 atom(s) - 23 Hydrogen atom(s), 23 Carbon atom(s), 5 Nitrogen atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Emapunil structure?
56 bond(s) - 33 non-H bond(s), 20 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 18 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amide(s) (aliphatic), 1 urea (-thio) derivative(s), and 1 Pyrimidine(s)
What’s the Emapunil’s molecular weight?
401.46102 g/mol
What’s the SMILES code of Emapunil?
CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(C)c3cnc(nc23)c4ccccc4
What’s the InChI string of Emapunil?
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
What’s the InChIKey code of Emapunil?
NBMBIEOUVBHEBM-UHFFFAOYSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).