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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 | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=C(C=CC=C4Cl)F |
|---|---|
| IUPAC Name | 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione |
| InChIKey | VTOPQWDZPCSPOW-UHFFFAOYSA-N |
| INCHI | 1S/C19H21ClFN5O3/c1-23-17-16(18(27)24(2)19(23)28)26(10-12-13(20)4-3-5-14(12)21)15(22-17)11-25-6-8-29-9-7-25/h3-5H,6-11H2,1-2H3 |
| Molecular Weight | 421.9 |
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 Aralkylamines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides N-substituted imidazoles Morpholines Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Halobenzene - Fluorobenzene - Pyrimidone - Aralkylamine - Chlorobenzene - N-substituted imidazole - Morpholine - Aryl chloride - Aryl fluoride - Oxazinane - Aryl halide - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Urea - Lactam - Oxacycle - Azacycle - Dialkyl ether - Ether - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen 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 | 421.900 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 421.132 Da |
| Monoisotopic Mass | 421.132 Da |
| Topological Polar Surface Area | 70.900 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 637.000 |
| 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 |
