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.
| Sonrisas canónicas | CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O |
|---|---|
| IUPAC Name | 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione |
| InChIKey | DLUNMKUJSGGFBH-UHFFFAOYSA-N |
| INCHI | 1S/C20H24N6O6/c1-23-17-16(18(28)22-20(23)29)25(19(21-17)24-9-3-2-4-10-24)11-14(27)12-32-15-7-5-13(6-8-15)26(30)31/h5-8,14,27H,2-4,9-12H2,1H3,(H,22,28,29) |
| Peso molecular | 444.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Nitrophenyl ethers 6-oxopurines Alkaloids and derivatives Phenoxy compounds Phenol ethers Dialkylarylamines Nitroaromatic compounds Alkyl aryl ethers Pyrimidones Aminoimidazoles Piperidines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Ureas Secondary alcohols Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Nitrophenyl ether - Xanthine - 6-oxopurine - Purinone - Nitrobenzene - Alkaloid or derivatives - Phenoxy compound - Nitroaromatic compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Pyrimidone - Aminoimidazole - Pyrimidine - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Piperidine - Heteroaromatic compound - Imidazole - Vinylogous amide - Azole - Lactam - Organic nitro compound - C-nitro compound - Urea - Secondary alcohol - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organopnictogen 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 | 444.400 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 444.176 Da |
| Monoisotopic Mass | 444.176 Da |
| Topological Polar Surface Area | 146.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 705.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
