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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 | CCOC(=O)C(C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C |
|---|---|
| IUPAC Name | ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate |
| InChIKey | HDPLVQCEUDKYAM-UHFFFAOYSA-N |
| INCHI | 1S/C18H19BrN4O4S/c1-4-27-16(25)10(2)28-18-20-14-13(15(24)21-17(26)22(14)3)23(18)9-11-6-5-7-12(19)8-11/h5-8,10H,4,9H2,1-3H3,(H,21,24,26) |
| Peso molecular | 467.300 |
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 | 6-oxopurines Alkaloids and derivatives Pyrimidones Alkylarylthioethers Bromobenzenes Aryl bromides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organobromides Hydrocarbon derivatives Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Alkylarylthioether - Bromobenzene - Halobenzene - Pyrimidone - Aryl bromide - Aryl halide - N-substituted imidazole - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidazole - Vinylogous amide - Heteroaromatic compound - Azole - Carboxylic acid ester - Urea - Lactam - Monocarboxylic acid or derivatives - Thioether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen 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 | 467.300 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 466.031 Da |
| Monoisotopic Mass | 466.031 Da |
| Topological Polar Surface Area | 119.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 624.000 |
| 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 |
![ethyl 2-{[7-(3-bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoate , CAS No.326918-99-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)