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.
| Canonical Smiles | CC1=CSC(=N1)SCCN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C |
|---|---|
| IUPAC Name | 3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione |
| InChIKey | FJRJCKDRSFNJRI-UHFFFAOYSA-N |
| INCHI | 1S/C16H20N6O2S2/c1-10-9-26-16(17-10)25-8-7-22-11-12(20(2)15(24)19-13(11)23)18-14(22)21-5-3-4-6-21/h9H,3-8H2,1-2H3,(H,19,23,24) |
| Molecular Weight | 392.500 |
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 Dialkylarylamines 2,4-disubstituted thiazoles Pyrimidones Alkylarylthioethers Aminoimidazoles N-substituted imidazoles Vinylogous amides Pyrrolidines Heteroaromatic compounds Ureas Lactams Azacyclic compounds Sulfenyl compounds Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Dialkylarylamine - 2,4-disubstituted 1,3-thiazole - Pyrimidone - Alkylarylthioether - Aminoimidazole - Pyrimidine - N-substituted imidazole - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Thiazole - Pyrrolidine - Lactam - Urea - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organopnictogen 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 | 392.500 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 392.109 Da |
| Monoisotopic Mass | 392.109 Da |
| Topological Polar Surface Area | 137.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 561.000 |
| 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 |
