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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=CC(=CC=C1)CN2C3=C(N=C2SCCCO)N(C(=O)N(C3=O)C)C |
|---|---|
| IUPAC Name | 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione |
| InChIKey | CBHYUZVAZMPFBX-UHFFFAOYSA-N |
| INCHI | 1S/C18H22N4O3S/c1-12-6-4-7-13(10-12)11-22-14-15(19-17(22)26-9-5-8-23)20(2)18(25)21(3)16(14)24/h4,6-7,10,23H,5,8-9,11H2,1-3H3 |
| Peso molecular | 374.5 |
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 Alkaloids and derivatives Toluenes Pyrimidones Alkylarylthioethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Toluene - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Thioether - Sulfenyl compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Alcohol - Organic oxygen compound - Organic nitrogen 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 | 374.500 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 374.141 Da |
| Monoisotopic Mass | 374.141 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 535.000 |
| 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 |
