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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=NC(=NC=C1)SCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C |
|---|---|
| IUPAC Name | 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione |
| InChIKey | VNBWNUCDUOJCPU-UHFFFAOYSA-N |
| INCHI | 1S/C13H13BrN6O2S/c1-7-3-4-15-12(16-7)23-6-5-20-8-9(17-11(20)14)19(2)13(22)18-10(8)21/h3-4H,5-6H2,1-2H3,(H,18,21,22) |
| Molecular Weight | 397.25 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Aryl bromides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - Aryl bromide - Aryl halide - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Lactam - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - 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 | 397.250 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 396 Da |
| Monoisotopic Mass | 396 Da |
| Topological Polar Surface Area | 118.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 483.000 |
| 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 |
