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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 | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC(COC4=CC=C(C=C4)Cl)O |
|---|---|
| IUPAC Name | 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione |
| InChIKey | OIGWQJVRUCLYGG-UHFFFAOYSA-N |
| INCHI | 1S/C22H28ClN5O4/c1-25-19-18(20(30)26(2)22(25)31)28(21(24-19)27-11-5-3-4-6-12-27)13-16(29)14-32-17-9-7-15(23)8-10-17/h7-10,16,29H,3-6,11-14H2,1-2H3 |
| Molecular Weight | 461.9 |
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 Phenoxy compounds Phenol ethers Dialkylarylamines Pyrimidones Alkyl aryl ethers Azepanes Chlorobenzenes Aminoimidazoles Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Phenoxy compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Pyrimidone - Azepane - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Aryl halide - Pyrimidine - Aryl chloride - Aminoimidazole - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Secondary alcohol - Lactam - Urea - Ether - Azacycle - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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 | 461.900 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 461.183 Da |
| Monoisotopic Mass | 461.183 Da |
| Topological Polar Surface Area | 91.100 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 669.000 |
| 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 |
