1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine - ≥98% , CAS No.628279-07-2

CAS: 628279-07-2 Cat. No.: F1051896 Peso molecular: 463.5 PubChem CID: 447371

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3F)NC(=N2)CC4=CC=C(C=C4)NC(=O)C
• IUPAC Name: N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide
• InChIKey: JHSHXKJSPVHPCJ-UHFFFAOYSA-N
• INCHI: 1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
• Isómeros SMILES: CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3F)NC(=N2)CC4=CC=C(C=C4)NC(=O)C
• PubChem CID: 447371
• Peso molecular: 463.5

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 Acetanilides N-acetylarylamines Alkaloids and derivatives Pyrimidones Fluorobenzenes Aryl fluorides Vinylogous amides Acetamides Imidazoles Heteroaromatic compounds Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Acetanilide - Purinone - N-acetylarylamine - Alkaloid or derivatives - Anilide - N-arylamide - Fluorobenzene - Halobenzene - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Acetamide - Azole - Imidazole - Secondary carboxylic acid amide - Urea - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen 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: 463.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 463.202 Da
• Monoisotopic Mass: 463.202 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 744.000
• 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