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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=NN=C(S1)SCCN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C |
|---|---|
| IUPAC Name | 8-[benzyl(methyl)amino]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione |
| InChIKey | JLHNQVAJADDLJN-UHFFFAOYSA-N |
| INCHI | 1S/C19H21N7O2S2/c1-12-22-23-19(30-12)29-10-9-26-14-15(25(3)18(28)21-16(14)27)20-17(26)24(2)11-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,21,27,28) |
| Molecular Weight | 443.6 |
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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 Benzylamines Dialkylarylamines Pyrimidones Alkylarylthioethers Aminoimidazoles N-substituted imidazoles Vinylogous amides Thiadiazoles Heteroaromatic compounds Ureas Lactams Azacyclic compounds Sulfenyl compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Benzylamine - Dialkylarylamine - Alkylarylthioether - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Thiadiazole - Lactam - Urea - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen 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 | 443.600 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 443.12 Da |
| Monoisotopic Mass | 443.12 Da |
| Topological Polar Surface Area | 150.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 636.000 |
| 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 |
