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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.
| Sonrisas canónicas | CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CC4=CC=CC=C4Cl |
|---|---|
| IUPAC Name | 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione |
| InChIKey | YGEQRNDWXFPOGJ-UHFFFAOYSA-N |
| INCHI | 1S/C18H16ClN5O3/c1-23-15-14(16(25)22-18(23)26)24(10-11-5-2-3-7-13(11)19)17(21-15)20-9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,25,26) |
| Peso molecular | 385.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Alkaloids and derivatives Secondary alkylarylamines Pyrimidones Chlorobenzenes Aminoimidazoles Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Furans Lactams Ureas Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Halobenzene - Chlorobenzene - Pyrimidone - Secondary aliphatic/aromatic amine - Aryl chloride - Aminoimidazole - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyrimidine - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Furan - Azole - Imidazole - Lactam - Urea - Azacycle - Secondary amine - Oxacycle - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Descripción | 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 |
| Peso molecular | 385.800 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 385.094 Da |
| Monoisotopic Mass | 385.094 Da |
| Topological Polar Surface Area | 92.400 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 579.000 |
| 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 |
