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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)N3CCCN(C3=N2)CCC4=CC(=C(C=C4)OC)OC |
|---|---|
| IUPAC Name | 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione |
| InChIKey | QXKBHUJRHQEBFV-UHFFFAOYSA-N |
| INCHI | 1S/C19H23N5O4/c1-22-16-15(17(25)21-19(22)26)24-9-4-8-23(18(24)20-16)10-7-12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3,(H,21,25,26) |
| Molecular Weight | 385.4 |
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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 Dimethoxybenzenes Alkaloids and derivatives Phenoxy compounds Dialkylarylamines Anisoles Pyrimidones Alkyl aryl ethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - Purinone - 6-oxopurine - Dimethoxybenzene - O-dimethoxybenzene - Alkaloid or derivatives - Methoxybenzene - Dialkylarylamine - Phenol ether - Anisole - Phenoxy compound - Pyrimidone - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Imidazole - Vinylogous amide - Azole - Lactam - Urea - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen 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 | 385.400 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 385.175 Da |
| Monoisotopic Mass | 385.175 Da |
| Topological Polar Surface Area | 88.900 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 605.000 |
| 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 |
![9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione , CAS No.838895-11-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)