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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.
| Canonical Smiles | CC(CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C)O |
|---|---|
| IUPAC Name | 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione |
| InChIKey | PKKJRYQWRZBIJY-UHFFFAOYSA-N |
| INCHI | 1S/C19H24N4O3S/c1-13(24)12-27-18-20-16-15(17(25)22(3)19(26)21(16)2)23(18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,24H,7,10-12H2,1-3H3 |
| Molecular Weight | 388.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Heteroaromatic compounds Vinylogous amides Ureas Lactams Secondary alcohols Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Secondary alcohol - Lactam - Sulfenyl compound - Azacycle - Thioether - Hydrocarbon derivative - Organonitrogen compound - Alcohol - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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 | 388.500 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 388.157 Da |
| Monoisotopic Mass | 388.157 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 543.000 |
| 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 |
