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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)CCSC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)N(C(=O)N2C)C |
|---|---|
| IUPAC Name | 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione |
| InChIKey | IUFAKXRFNCEZNA-UHFFFAOYSA-N |
| INCHI | 1S/C19H23ClN4O2S/c1-12(2)9-10-27-18-21-16-15(17(25)23(4)19(26)22(16)3)24(18)11-13-7-5-6-8-14(13)20/h5-8,12H,9-11H2,1-4H3 |
| Molecular Weight | 406.9 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Pyrimidones Alkylarylthioethers Chlorobenzenes Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Organochlorides Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Lactam - Urea - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen 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 | 406.900 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 406.123 Da |
| Monoisotopic Mass | 406.123 Da |
| Topological Polar Surface Area | 83.700 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 564.000 |
| 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-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylbutyl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione , CAS No.373372-35-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)