≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
| Canonical Smiles | CN1C2=C(N=C1SC3=NC4=CC=CC=C4C=C3)N(C(=O)NC2=O)C |
|---|---|
| IUPAC Name | 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione |
| InChIKey | UHUHSGFUUWVRBO-UHFFFAOYSA-N |
| INCHI | 1S/C16H13N5O2S/c1-20-12-13(21(2)15(23)19-14(12)22)18-16(20)24-11-8-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,19,22,23) |
| Isomeric SMILES | CN1C2=C(N=C1SC3=NC4=CC=CC=C4C=C3)N(C(=O)NC2=O)C |
| PubChem CID | 6485821 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Diarylthioethers 6-oxopurines Quinolines and derivatives Alkaloids and derivatives Pyrimidones Pyridines and derivatives N-substituted imidazoles Benzenoids Heteroaromatic compounds Vinylogous amides Lactams Ureas Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diarylthioether - Xanthine - 6-oxopurine - Purinone - Quinoline - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Pyrimidine - N-substituted imidazole - Benzenoid - Pyridine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur 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 | 339.400 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 339.079 Da |
| Monoisotopic Mass | 339.079 Da |
| Topological Polar Surface Area | 105.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 533.000 |
| 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 |
