for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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.
| Canonical Smiles | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)C(=O)C4=CC=CO4)CC5=CC=CC=C5F |
|---|---|
| IUPAC Name | 7-[(2-fluorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione |
| InChIKey | UIYUQSXMFTVKBC-UHFFFAOYSA-N |
| INCHI | 1S/C24H25FN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-6-3-4-7-17(16)25)19(26-21)15-29-9-11-30(12-10-29)22(32)18-8-5-13-35-18/h3-8,13H,9-12,14-15H2,1-2H3 |
| Molecular Weight | 480.5 |
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 Pyrimidones Aralkylamines Fluorobenzenes N-alkylpiperazines Aryl fluorides N-substituted imidazoles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Oxacyclic compounds Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Fluorobenzene - Halobenzene - Pyrimidone - N-alkylpiperazine - Aralkylamine - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Pyrimidine - Piperazine - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Azole - Tertiary carboxylic acid amide - Furan - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Lactam - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - 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 | 480.500 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 480.192 Da |
| Monoisotopic Mass | 480.192 Da |
| Topological Polar Surface Area | 95.100 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 824.000 |
| 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 |
