1,3-Dimethyl-8-(4-morpholinyl)-7-(2-oxo-2-PH-ET)-3,7-dihydro-1H-purine-2,6-dione , CAS No.111442-55-8

CAS: 111442-55-8 Cat. No.: D988026 Molecular Weight: 383.400 EC Number: 631-976-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CC(=O)C4=CC=CC=C4
• IUPAC Name: 1,3-dimethyl-8-morpholin-4-yl-7-phenacylpurine-2,6-dione
• InChIKey: PHONRONVRAWODB-UHFFFAOYSA-N
• INCHI: 1S/C19H21N5O4/c1-21-16-15(17(26)22(2)19(21)27)24(12-14(25)13-6-4-3-5-7-13)18(20-16)23-8-10-28-11-9-23/h3-7H,8-12H2,1-2H3
• Molecular Weight: 383.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Aryl alkyl ketones Benzoyl derivatives Dialkylarylamines Pyrimidones Aminoimidazoles N-substituted imidazoles Morpholines Vinylogous amides Heteroaromatic compounds Ureas Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Benzoyl - Dialkylarylamine - Aryl alkyl ketone - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - Morpholine - N-substituted imidazole - Oxazinane - Pyrimidine - Benzenoid - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Lactam - Urea - Dialkyl ether - Organoheterocyclic compound - Ether - Oxacycle - Azacycle - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 383.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 383.159 Da
• Monoisotopic Mass: 383.159 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 632.000
• 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