for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CC(C)CCN1C2=C(N=C1SC(C)C(=O)OC)N(C(=O)NC2=O)C |
|---|---|
| IUPAC Name | methyl 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate |
| InChIKey | HQQCGZDMNBZXKF-UHFFFAOYSA-N |
| INCHI | 1S/C15H22N4O4S/c1-8(2)6-7-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(3)13(21)23-5/h8-9H,6-7H2,1-5H3,(H,17,20,22) |
| Molecular Weight | 354.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 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 - Pyrimidone - Alkylarylthioether - N-substituted imidazole - Pyrimidine - Imidazole - Heteroaromatic compound - Vinylogous amide - Methyl ester - Azole - Lactam - Urea - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - 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 | 354.400 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 354.136 Da |
| Monoisotopic Mass | 354.136 Da |
| Topological Polar Surface Area | 119.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 516.000 |
| 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-[[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]thio]propanoic acid methyl ester , CAS No.377050-02-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)