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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)CN4CCN(CC4)C(=O)C5=CC=CO5 |
|---|---|
| IUPAC Name | 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione |
| InChIKey | YVUYRLYPJGYXHU-UHFFFAOYSA-N |
| INCHI | 1S/C25H28N6O4/c1-17-7-4-5-8-18(17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-10-12-30(13-11-29)23(32)19-9-6-14-35-19/h4-9,14H,10-13,15-16H2,1-3H3 |
| Molecular Weight | 476.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Toluenes Aralkylamines Pyrimidones N-alkylpiperazines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Tertiary carboxylic acid amides Lactams Amino acids and derivatives Trialkylamines Ureas Oxacyclic compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Pyrimidone - Aralkylamine - Toluene - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - N-substituted imidazole - Piperazine - Pyrimidine - Benzenoid - Azole - Furan - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Lactam - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - 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 | 476.500 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 476.217 Da |
| Monoisotopic Mass | 476.217 Da |
| Topological Polar Surface Area | 95.100 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 818.000 |
| 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-[(2-methylphenyl)methyl]purine-2,6-dione , CAS No.851938-28-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)