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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CCOC |
|---|---|
| IUPAC Name | 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione |
| InChIKey | HWJHNDCTZXUJBL-UHFFFAOYSA-N |
| INCHI | 1S/C19H25N5O3/c1-21(12-14-8-6-5-7-9-14)13-15-20-17-16(24(15)10-11-27-4)18(25)23(3)19(26)22(17)2/h5-9H,10-13H2,1-4H3 |
| Molecular Weight | 371.4 |
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 Benzylamines Phenylmethylamines Aralkylamines Pyrimidones N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Benzylamine - Phenylmethylamine - Pyrimidone - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Dialkyl ether - Ether - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen 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 | 371.400 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 371.196 Da |
| Monoisotopic Mass | 371.196 Da |
| Topological Polar Surface Area | 70.900 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 539.000 |
| 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 |
![8-{[benzyl(methyl)amino]methyl}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione , CAS No.579444-24-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)