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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)NC3=CC=CC=C3)CCOC |
|---|---|
| IUPAC Name | 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide |
| InChIKey | ZQFQIIJDURBJSQ-UHFFFAOYSA-N |
| INCHI | 1S/C17H19N5O4S/c1-21-14-13(15(24)20-16(21)25)22(8-9-26-2)17(19-14)27-10-12(23)18-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,23)(H,20,24,25) |
| Molecular Weight | 389.400 |
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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 Anilides N-arylamides Alkylarylthioethers Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkyl ethers Sulfenyl compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Anilide - Aryl thioether - N-arylamide - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Urea - Carboxamide group - Lactam - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - 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 | 389.400 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 389.116 Da |
| Monoisotopic Mass | 389.116 Da |
| Topological Polar Surface Area | 131.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 572.000 |
| 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 |
![2-{[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide - CAS No(333769-05-4) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/9/M934898.jpg)