≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
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)NCCC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)F |
|---|---|
| IUPAC Name | 7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione |
| InChIKey | JMZXYZSTEKMPDV-UHFFFAOYSA-N |
| INCHI | 1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(25)10-8-15)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28) |
| Molecular Weight | 446.5 |
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 | 3-alkylindoles 6-oxopurines Alkaloids and derivatives Pyrimidones Fluorobenzenes Substituted pyrroles N-substituted imidazoles Aminoimidazoles Aryl fluorides Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Amines Organic oxides Organofluorides Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - 3-alkylindole - Indole - Indole or derivatives - Alkaloid or derivatives - Fluorobenzene - Halobenzene - Pyrimidone - Aminoimidazole - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Substituted pyrrole - Benzenoid - Azole - Pyrrole - Vinylogous amide - Imidazole - Heteroaromatic compound - Urea - Lactam - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - 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 | 446.500 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 446.187 Da |
| Monoisotopic Mass | 446.187 Da |
| Topological Polar Surface Area | 86.300 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 732.000 |
| 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 |
![7-[(4-fluorophenyl)methyl]-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione - ≥99% CAS No(885896-54-8) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/F/1/F1252383.jpg)