for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Sonrisas canónicas | CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C(=O)OC)N(C(=O)N(C3=O)C)C |
|---|---|
| IUPAC Name | methyl 2-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate |
| InChIKey | OSHCFTBAOPNJIZ-UHFFFAOYSA-N |
| INCHI | 1S/C19H22N4O4S/c1-11-7-6-8-13(9-11)10-23-14-15(21(3)19(26)22(4)16(14)24)20-18(23)28-12(2)17(25)27-5/h6-9,12H,10H2,1-5H3 |
| Peso molecular | 402.500 |
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 Toluenes Pyrimidones Alkylarylthioethers N-substituted imidazoles Vinylogous amides Methyl esters Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Toluene - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Methyl ester - Vinylogous amide - Heteroaromatic compound - Imidazole - Azole - Carboxylic acid ester - Lactam - Urea - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen 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 | 402.500 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 402.136 Da |
| Monoisotopic Mass | 402.136 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 633.000 |
| 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 |
![2-[1,3-Dimethyl-7-(3-methyl-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-propionic acid methyl ester - CAS No(371233-91-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D955497.jpg)