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| Chemical Formula | C19H19N7O8 |
|---|---|
| Molecular Weight | 473.39626 g/mol |
| IUPAC Name | N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide |
| SMILES String | Nc1ncnc2n(cnc12)C4OC(C=CCNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O)C(O)C4O |
| InChI | InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1 |
| InChIKey | UHHBFOLQOQSPLU-WGRQDFERSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
Content on this page is sourced from CC-DPS (Chemical Compounds Deep Profiling Services), which provides more than 2,100 additional essential information sets for each chemical compound. Discover CC-DPS
Chemical Formula Description
The CL4 molecule contains a total of 53 atom(s). There are 19 Hydrogen atom(s), 19 Carbon atom(s), 7 Nitrogen atom(s), and 8 Oxygen atom(s). A chemical formula of CL4 can therefore be written as:
C19H19N7O8
The chemical formula of CL4 shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying CL4 Molecule
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Structure Data File (SDF/MOL File) of CL4
The structure data file (SDF/MOL File) of CL4 is available for download in the SDF page of CL4 providing the information about the atoms, bonds, connectivity and coordinates of CL4, which is not completely available in the chemical formula representation. The CL4 structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of CL4
The chemical structure image of CL4 is available in chemical structure page of CL4, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of CL4 and the chemical bonds that hold the atoms together.
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Molecular weight of CL4
The molecular weight of CL4 is available in molecular weight page of CL4, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of CL4.
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InChI (IUPAC International Chemical Identifier) information of CL4
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of CL4 is:
InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1
It can provide a standard way to encode the molecular information of CL4 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 CL4 is:
InChIKey=UHHBFOLQOQSPLU-WGRQDFERSA-N
The InChIKey may allow easier web searches for CL4, but it needs to be linked to the full InChI to get back to the original structure of the CL4 since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of CL4
The CL4 compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of CL4 including the registry numbers is given below, if available:
- N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
- BDBM84475
- Bi-substrate Inhibitor, 1a
- N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
- CL4
CL4 Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of CL4? |
|---|
| C19H19N7O8 |
| How many atoms and what are they in the CL4 structure? |
| 53 atom(s) - 19 Hydrogen atom(s), 19 Carbon atom(s), 7 Nitrogen atom(s), and 8 Oxygen atom(s) |
| How many chemical bonds and what are they in the CL4 structure? |
| 56 bond(s) - 37 non-H bond(s), 20 multiple bond(s), 6 rotatable bond(s), 4 double bond(s), 16 aromatic bond(s), 2 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 secondary amide(s) (aromatic), 1 primary amine(s) (aromatic), 1 nitro group(s) (aromatic), 2 hydroxyl group(s), 2 aromatic hydroxyl(s), 2 secondary alcohol(s), 1 ether(s) (aliphatic), 1 Oxolane(s), 1 Imidazole(s), and 1 Pyrimidine(s) |
| What’s the molecular weight of CL4? |
| 473.39626 g/mol |
| What’s the SMILES string of CL4? |
| Nc1ncnc2n(cnc12)C4OC(C=CCNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O)C(O)C4O |
| What’s the InChI of CL4? |
| InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1 |
| What’s the InChIKey of CL4? |
| UHHBFOLQOQSPLU-WGRQDFERSA-N |
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