≥98% 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 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCC(=O)O |
|---|---|
| IUPAC Name | 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetic acid |
| InChIKey | ZMBOBBNMMWPIEU-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N4O4S/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-18-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17) |
| Peso molecular | 270.270 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Sulfenyl compounds Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Vinylogous amide - Lactam - Urea - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkylthioether - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - 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 | 270.270 g/mol |
|---|---|
| XLogP3 | -0.500 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 270.042 Da |
| Monoisotopic Mass | 270.042 Da |
| Topological Polar Surface Area | 141.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 391.000 |
| 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 |
![{[(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]sulfanyl}acetic acid - ≥98% , CAS No.959042-28-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)