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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)CCN1C2=C(N=C1SC3=NC4=CC=CC=C4S3)N(C(=O)NC2=O)C |
|---|---|
| IUPAC Name | 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione |
| InChIKey | TYAOFPBYWIFJNU-UHFFFAOYSA-N |
| INCHI | 1S/C18H19N5O2S2/c1-10(2)8-9-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11-6-4-5-7-12(11)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,24,25) |
| Molecular Weight | 401.5 |
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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 Benzothiazoles Pyrimidones Benzenoids N-substituted imidazoles Heteroaromatic compounds Thiazoles Vinylogous amides Ureas Lactams Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - Diarylthioether - 6-oxopurine - Purinone - 1,3-benzothiazole - Alkaloid or derivatives - Aryl thioether - Pyrimidone - N-substituted imidazole - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiazole - Vinylogous amide - Azole - Imidazole - Urea - Lactam - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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 | 401.500 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 401.098 Da |
| Monoisotopic Mass | 401.098 Da |
| Topological Polar Surface Area | 134.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 592.000 |
| 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 |
