N-[4-(benzyloxy)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide , CAS No.332117-31-4

CAS: 332117-31-4 Cat. No.: N1015885 Peso molecular: 419.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide
• InChIKey: UCGVIFKZVBPWLR-UHFFFAOYSA-N
• INCHI: 1S/C22H21N5O4/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28)
• Peso molecular: 419.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Anilides N-arylamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Ureas Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Anilide - Alkaloid or derivatives - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Pyrimidone - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Carboxamide group - Secondary carboxylic acid amide - Lactam - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

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

Propiedades químicas y físicas

• Peso molecular: 419.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 419.159 Da
• Monoisotopic Mass: 419.159 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 675.000
• 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