8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione , CAS No.1604-79-1

CAS: 1604-79-1 Cat. No.: C1245946 Peso molecular: 349.73

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 8-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
• InChIKey: XKRHRNHJGNHEPT-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClN5O4/c1-17-11-10(12(21)18(2)14(17)22)19(13(15)16-11)7-8-3-5-9(6-4-8)20(23)24/h3-6H,7H2,1-2H3
• Peso molecular: 349.73

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 Nitrobenzenes Nitroaromatic compounds Pyrimidones Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Nitrobenzene - Alkaloid or derivatives - Nitroaromatic compound - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Organic nitro compound - Lactam - C-nitro compound - Urea - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Organic nitrogen 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: 349.730 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 349.058 Da
• Monoisotopic Mass: 349.058 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 548.000
• 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