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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CO3)CC4=C(C=C(C=C4)Cl)Cl |
|---|---|
| IUPAC Name | 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione |
| InChIKey | JKUYJRTWWHJEFW-UHFFFAOYSA-N |
| INCHI | 1S/C19H17Cl2N5O3/c1-24-16-15(17(27)25(2)19(24)28)26(10-11-5-6-12(20)8-14(11)21)18(23-16)22-9-13-4-3-7-29-13/h3-8H,9-10H2,1-2H3,(H,22,23) |
| Molecular Weight | 434.3 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Alkaloids and derivatives Dichlorobenzenes Secondary alkylarylamines Pyrimidones Aminoimidazoles Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Furans Lactams Ureas Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Pyrimidone - Aminoimidazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Furan - Imidazole - Vinylogous amide - Lactam - Urea - Azacycle - Oxacycle - Secondary amine - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
| Molecular Weight | 434.300 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 433.071 Da |
| Monoisotopic Mass | 433.071 Da |
| Topological Polar Surface Area | 83.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 641.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![7-[(2,4-Dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione , CAS No.327101-36-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)