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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 | CCN(CC)CCNC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C |
|---|---|
| IUPAC Name | 8-[2-(diethylamino)ethylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione |
| InChIKey | NFLALJUYZYCZPL-UHFFFAOYSA-N |
| INCHI | 1S/C21H30N6O2/c1-4-26(5-2)15-13-22-20-23-18-17(19(28)24-21(29)25(18)3)27(20)14-9-12-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H,22,23)(H,24,28,29) |
| Peso molecular | 398.5 |
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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 Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Secondary aliphatic/aromatic amine - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - 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 | 398.500 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 10 |
| Exact Mass | 398.243 Da |
| Monoisotopic Mass | 398.243 Da |
| Topological Polar Surface Area | 82.500 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 549.000 |
| 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 |
