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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)CN3CCN(CC3)C(=O)C4=CC=CO4 |
|---|---|
| IUPAC Name | 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione |
| InChIKey | BCWXIMFFQBZFRO-UHFFFAOYSA-N |
| INCHI | 1S/C20H26N6O4/c1-4-7-26-15(21-17-16(26)19(28)23(3)20(29)22(17)2)13-24-8-10-25(11-9-24)18(27)14-6-5-12-30-14/h5-6,12H,4,7-11,13H2,1-3H3 |
| Molecular Weight | 414.5 |
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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 2-heteroaryl carboxamides Furoic acid and derivatives Pyrimidones N-alkylpiperazines Aralkylamines N-substituted imidazoles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Trialkylamines Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Pyrimidone - N-alkylpiperazine - Aralkylamine - Pyrimidine - 1,4-diazinane - N-substituted imidazole - Piperazine - Imidazole - Furan - Vinylogous amide - Heteroaromatic compound - Azole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - 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 | 414.500 g/mol |
|---|---|
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 414.202 Da |
| Monoisotopic Mass | 414.202 Da |
| Topological Polar Surface Area | 95.100 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 682.000 |
| 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-[[4-[2-Furanyl(oxo)methyl]-1-piperazinyl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione , CAS No.851937-56-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)