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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 | CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=C(C=CC=C3Cl)F)CCOC |
|---|---|
| IUPAC Name | 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione |
| InChIKey | JLUDJWUBZWVNHD-UHFFFAOYSA-N |
| INCHI | 1S/C16H16ClFN4O3S/c1-21-13-12(14(23)20-15(21)24)22(6-7-25-2)16(19-13)26-8-9-10(17)4-3-5-11(9)18/h3-5H,6-8H2,1-2H3,(H,20,23,24) |
| Molecular Weight | 398.8 |
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 Pyrimidones Alkylarylthioethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organochlorides Organofluorides Organic oxides Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - Chlorobenzene - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Aryl halide - Aryl fluoride - Pyrimidine - Aryl chloride - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Urea - Lactam - Thioether - Dialkyl ether - Ether - Azacycle - Sulfenyl compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organochloride - 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 | 398.800 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 398.062 Da |
| Monoisotopic Mass | 398.062 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 546.000 |
| 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 |
