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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC5=CC=CC=C5N4 |
|---|---|
| IUPAC Name | 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione |
| InChIKey | YPIGDDSTJPFMGP-UHFFFAOYSA-N |
| INCHI | 1S/C23H23N7O2S/c1-28(14-15-8-4-3-5-9-15)22-26-19-18(20(31)27-23(32)29(19)2)30(22)12-13-33-21-24-16-10-6-7-11-17(16)25-21/h3-11H,12-14H2,1-2H3,(H,24,25)(H,27,31,32) |
| Molecular Weight | 461.5 |
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 Benzimidazoles Dialkylarylamines Benzylamines Pyrimidones Alkylarylthioethers N-substituted imidazoles Aminoimidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Benzimidazole - Benzylamine - Dialkylarylamine - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Benzenoid - Aminoimidazole - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Imidazole - Azole - Lactam - Urea - Sulfenyl compound - Azacycle - Thioether - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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 | 461.500 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 461.163 Da |
| Monoisotopic Mass | 461.163 Da |
| Topological Polar Surface Area | 124.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 721.000 |
| 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 |
![7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione , CAS No.585557-81-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)