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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN(C)CC3=CC=CC=C3 |
|---|---|
| IUPAC Name | 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione |
| InChIKey | YXUWZBOASXLGTC-UHFFFAOYSA-N |
| INCHI | 1S/C19H25N5O2/c1-5-11-24-15(13-21(2)12-14-9-7-6-8-10-14)20-17-16(24)18(25)23(4)19(26)22(17)3/h6-10H,5,11-13H2,1-4H3 |
| Molecular Weight | 355.4 |
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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 Benzylamines Phenylmethylamines Aralkylamines Pyrimidones N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Benzylamine - Phenylmethylamine - Aralkylamine - Pyrimidone - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen 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 |
| Molecular Weight | 355.400 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 355.201 Da |
| Monoisotopic Mass | 355.201 Da |
| Topological Polar Surface Area | 61.700 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 522.000 |
| 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 |
![8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione , CAS No.585552-22-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)