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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 | CC1=CSC(=N1)SC2=NC3=C(N2CC4=CC=CC=C4Cl)C(=O)NC(=O)N3C |
|---|---|
| IUPAC Name | 7-[(2-chlorophenyl)methyl]-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione |
| InChIKey | ZKAQGGSFTBNSIZ-UHFFFAOYSA-N |
| INCHI | 1S/C17H14ClN5O2S2/c1-9-8-26-17(19-9)27-16-20-13-12(14(24)21-15(25)22(13)2)23(16)7-10-5-3-4-6-11(10)18/h3-6,8H,7H2,1-2H3,(H,21,24,25) |
| Molecular Weight | 419.9 |
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 | Diarylthioethers 6-oxopurines Alkaloids and derivatives 2,4-disubstituted thiazoles Pyrimidones Chlorobenzenes Aryl chlorides N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organochlorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diarylthioether - Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Thiazole - Lactam - Urea - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur 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 | 419.900 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 419.028 Da |
| Monoisotopic Mass | 419.028 Da |
| Topological Polar Surface Area | 134.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 600.000 |
| 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 |
