10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
antibronchoconstrictive activity/anti-bacterial activity
| ALogP | 2.017 |
|---|---|
| HBD-Zahl | 1 |
| Rotationsfähige Bindung | 5 |
| Kanonisches Lächeln | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)OC |
|---|---|
| IUPAC Name | 8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione |
| InChIKey | AITPQUGTTQPTRB-UHFFFAOYSA-N |
| INCHI | 1S/C16H16N4O4S/c1-19-13-12(14(22)20(2)16(19)23)17-15(18-13)25-8-11(21)9-4-6-10(24-3)7-5-9/h4-7H,8H2,1-3H3,(H,17,18) |
| Isomere SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)OC |
| PubChem CID | 979543 |
| Molekulargewicht | 360.39 |
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 | Organic oxygen compounds |
| Klasse | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Xanthines 6-oxopurines Alkaloids and derivatives Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkylarylthioethers Alkyl aryl ethers Pyrimidones Imidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Benzoyl - Phenol ether - Anisole - Methoxybenzene - Phenoxy compound - Aryl alkyl ketone - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Urea - Lactam - Sulfenyl compound - Thioether - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Beschreibung | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| DMSO (mM) Maximale Löslichkeit | 10 |
|---|---|
| Molekulargewicht | 360.400 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 360.089 Da |
| Monoisotopic Mass | 360.089 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 552.000 |
| 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 |
