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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4O3 |
|---|---|
| IUPAC Name | 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione |
| InChIKey | MFCSRCGXHZOUMY-UHFFFAOYSA-N |
| INCHI | 1S/C16H14BrN5O3S/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-26-15-18-9-5-3-4-6-10(9)25-15/h3-6H,7-8H2,1-2H3 |
| Molecular Weight | 436.3 |
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 Benzoxazoles Pyrimidones Alkylarylthioethers Aryl bromides Benzenoids N-substituted imidazoles Vinylogous amides Oxazoles Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Benzoxazole - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - Aryl bromide - Aryl halide - Benzenoid - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Oxazole - Lactam - Urea - Thioether - Oxacycle - Azacycle - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - 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 | 436.300 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 435 Da |
| Monoisotopic Mass | 435 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 584.000 |
| 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 |
![7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione , CAS No.442865-14-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)