for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
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 | CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5O4 |
|---|---|
| IUPAC Name | 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione |
| InChIKey | BFYHJPYKRFSEEZ-UHFFFAOYSA-N |
| INCHI | 1S/C21H24N6O3S/c1-25-17-16(18(28)24-20(25)29)27(19(23-17)26-10-6-2-3-7-11-26)12-13-31-21-22-14-8-4-5-9-15(14)30-21/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,24,28,29) |
| Molecular Weight | 440.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 Pyrimidones Alkylarylthioethers Azepanes Aminoimidazoles Benzenoids N-substituted imidazoles Vinylogous amides Oxazoles Heteroaromatic compounds Ureas Lactams Azacyclic compounds Oxacyclic compounds Sulfenyl compounds Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Benzoxazole - Dialkylarylamine - Aryl thioether - Pyrimidone - Alkylarylthioether - Azepane - Pyrimidine - N-substituted imidazole - Benzenoid - Aminoimidazole - Heteroaromatic compound - Imidazole - Vinylogous amide - Oxazole - Azole - Lactam - Urea - Sulfenyl compound - Azacycle - Oxacycle - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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 | 440.500 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 440.163 Da |
| Monoisotopic Mass | 440.163 Da |
| Topological Polar Surface Area | 122.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 676.000 |
| 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 |
![8-(azepan-1-yl)-7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione , CAS No.672318-16-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)