SDF/Mol File of Emapunil (C23H23N5O2)
Identification of Emapunil Chemical Compound
| Chemical Formula | C23H23N5O2 |
|---|---|
| Molecular Weight | 401.46102 g/mol |
| IUPAC Name | N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide |
| SMILES String | CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(C)c3cnc(nc23)c4ccccc4 |
| InChI | 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 |
| InChIKey | NBMBIEOUVBHEBM-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Emapunil is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Emapunil molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
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- CAS #: 64-17-5
- Formula: C2H5OH
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Emapunil Molecule
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Chemical structure of Emapunil
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Emapunil is available in chemical structure page of Emapunil, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Emapunil
The chemical formula of Emapunil is given 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.
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InChI (IUPAC International Chemical Identifier) information of Emapunil
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Emapunil is:
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
It can provide a standard way to encode the molecular information of Emapunil to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Emapunil is:
InChIKey=NBMBIEOUVBHEBM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Emapunil, but it needs to be linked to the full InChI to get back to the original structure of the Emapunil since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Emapunil
The Emapunil compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Emapunil including the registry numbers are listed below, 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
Emapunil Identification Summary Frequently Asked Questions (FAQs)
| What’s the Emapunil formula? |
|---|
| C23H23N5O2 |
| How many atoms and what elements are included in 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 in 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 molar mass? |
| 401.46102 g/mol |
| What’s the SMILES structure of Emapunil? |
| CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(C)c3cnc(nc23)c4ccccc4 |
| What’s the InChI code 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 format 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).