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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C(=O)OC)SC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C |
|---|---|
| IUPAC Name | methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate |
| InChIKey | LYRUSFDONVWEBH-UHFFFAOYSA-N |
| INCHI | 1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26) |
| Molecular Weight | 402.5 |
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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 Alkylarylthioethers Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Methyl esters Lactams Ureas Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides |
| 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 - Methyl ester - Carboxylic acid ester - Lactam - Urea - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - 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 | 402.500 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 402.136 Da |
| Monoisotopic Mass | 402.136 Da |
| Topological Polar Surface Area | 119.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 598.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[3-Methyl-2,6-dioxo-7-(3-phenyl-propyl)-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-propionic acid methyl ester , CAS No.370587-18-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)