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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 | CC1CCCN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)N(C(=O)N3C)C |
|---|---|
| IUPAC Name | 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione |
| InChIKey | ZTMTWLOBJBSHOC-UHFFFAOYSA-N |
| INCHI | 1S/C22H26N6O3S/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-32-21-23-15-8-4-5-9-16(15)31-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3 |
| Molecular Weight | 454.5 |
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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 | 6-oxopurines Alkaloids and derivatives Benzoxazoles Dialkylarylamines Alkylarylthioethers Pyrimidones Aminoimidazoles Benzenoids Piperidines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Oxazoles Lactams Ureas Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Benzoxazole - Aryl thioether - Dialkylarylamine - Alkylarylthioether - Pyrimidone - N-substituted imidazole - Pyrimidine - Benzenoid - Aminoimidazole - Piperidine - Azole - Vinylogous amide - Oxazole - Heteroaromatic compound - Imidazole - Lactam - Urea - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organopnictogen 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 | 454.500 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 454.179 Da |
| Monoisotopic Mass | 454.179 Da |
| Topological Polar Surface Area | 113.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 728.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione , CAS No.850914-54-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)