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 | CC1=NN=C(S1)SC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C |
|---|---|
| IUPAC Name | 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione |
| InChIKey | ZNAYTNYSRKSYMF-UHFFFAOYSA-N |
| INCHI | 1S/C12H12N6O2S2/c1-4-5-18-7-8(17(3)10(20)14-9(7)19)13-11(18)22-12-16-15-6(2)21-12/h4H,1,5H2,2-3H3,(H,14,19,20) |
| Molecular Weight | 336.4 |
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 | Diarylthioethers 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Thiadiazoles Heteroaromatic compounds Lactams Ureas Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diarylthioether - Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Thiadiazole - Lactam - Urea - Sulfenyl compound - Azacycle - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen 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 | 336.400 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 336.046 Da |
| Monoisotopic Mass | 336.046 Da |
| Topological Polar Surface Area | 147.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 492.000 |
| 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 |
