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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 | C/C(=C\CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl |
|---|---|
| IUPAC Name | 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione |
| InChIKey | KWMZBBBMSTVLLF-JLHYYAGUSA-N |
| INCHI | 1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+ |
| Peso molecular | 387.9 |
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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 Pyrimidones Secondary alkylarylamines Aminoimidazoles Benzene and substituted derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Ureas Chloroalkenes Vinyl chlorides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Secondary aliphatic/aromatic amine - Pyrimidone - Aminoimidazole - Pyrimidine - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Urea - Lactam - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Secondary amine - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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 | 387.900 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 387.146 Da |
| Monoisotopic Mass | 387.146 Da |
| Topological Polar Surface Area | 70.500 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 593.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
