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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOCCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C |
|---|---|
| IUPAC Name | 7-(2-ethoxyethyl)-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione |
| InChIKey | DNROKXMFIBSJCT-UHFFFAOYSA-N |
| INCHI | 1S/C19H24N4O3S/c1-3-26-12-11-23-15-16(22(2)18(25)21-17(15)24)20-19(23)27-13-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,24,25) |
| Molecular Weight | 388.5 |
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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 Benzene and substituted derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Dialkyl ethers Azacyclic compounds Sulfenyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Alkylarylthioether - Pyrimidone - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Sulfenyl compound - Azacycle - Ether - Dialkyl ether - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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 | 388.500 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Exact Mass | 388.157 Da |
| Monoisotopic Mass | 388.157 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 515.000 |
| 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 |
