for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1=NN=C(S1)SCCN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)N(C3=O)C)C |
|---|---|
| IUPAC Name | 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione |
| InChIKey | AEFDHGJQUSAVJD-UHFFFAOYSA-N |
| INCHI | 1S/C20H23N7O2S2/c1-13-22-23-19(31-13)30-11-10-27-15-16(25(3)20(29)26(4)17(15)28)21-18(27)24(2)12-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3 |
| Peso molecular | 457.6 |
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 Alkaloids and derivatives Benzylamines Dialkylarylamines Pyrimidones Alkylarylthioethers Aminoimidazoles N-substituted imidazoles Vinylogous amides Thiadiazoles Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Benzylamine - Dialkylarylamine - Pyrimidone - Alkylarylthioether - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Thiadiazole - Imidazole - Azole - Urea - Lactam - Azacycle - Thioether - Sulfenyl compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen 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 | 457.600 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 457.135 Da |
| Monoisotopic Mass | 457.135 Da |
| Topological Polar Surface Area | 141.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 665.000 |
| 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 |
