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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
Moligand™,≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 | CCCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl |
|---|---|
| IUPAC Name | 8-chloro-3-pentyl-7H-purine-2,6-dione |
| InChIKey | CGAMDQCXAAOFSR-UHFFFAOYSA-N |
| INCHI | 1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17) |
| Isomeric SMILES | CCCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl |
| Alternate CAS | 862892-90-8 |
| PubChem CID | 46215799 |
| MeSH Entry Terms | 8-chloro-3-pentyl-1H-purine-2,6(3H,7H)-dione;GSK256073 |
| Molecular Weight | 256.69 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Pyrimidones Aryl chlorides Vinylogous amides Imidazoles Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aryl chloride - Aryl halide - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Lactam - Urea - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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 |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubility | DMSO : 16.67 mg/mL (64.94 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 256.690 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 256.073 Da |
| Monoisotopic Mass | 256.073 Da |
| Topological Polar Surface Area | 78.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 325.000 |
| 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 |
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