for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)OCC3=CC=CC=C3)CC=C |
|---|---|
| IUPAC Name | benzyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate |
| InChIKey | GCCYDDSBAZSGKS-UHFFFAOYSA-N |
| INCHI | 1S/C19H20N4O4S/c1-4-10-23-15-16(21(2)19(26)22(3)17(15)25)20-18(23)28-12-14(24)27-11-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3 |
| Peso molecular | 400.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Benzyloxycarbonyls Alkaloids and derivatives Pyrimidones Alkylarylthioethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Benzyloxycarbonyl - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Carboxylic acid ester - Urea - Lactam - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Thioether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound |
| Descripción | 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 |
| Peso molecular | 400.500 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 400.121 Da |
| Monoisotopic Mass | 400.121 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 625.000 |
| 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 |
