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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC=CC=C1OCC(CN2C3=C(N=C2SC(C)C)N(C(=O)NC3=O)C)O |
|---|---|
| IUPAC Name | 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione |
| InChIKey | NVQSEQBVUMYANE-UHFFFAOYSA-N |
| INCHI | 1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26) |
| Molecular Weight | 404.5 |
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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 Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Pyrimidones Alkylarylthioethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Pyrimidone - Toluene - Alkylarylthioether - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Vinylogous amide - Urea - Lactam - Secondary alcohol - Ether - Azacycle - Sulfenyl compound - Thioether - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur 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 | 404.500 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 404.152 Da |
| Monoisotopic Mass | 404.152 Da |
| Topological Polar Surface Area | 122.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 578.000 |
| 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 |
![7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione , CAS No.332103-68-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)