8-Bromo-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-3,7-dihydro-purine-2,6-dione , CAS No.101072-21-3

CAS: 101072-21-3 Cat. No.: B1252201 Peso molecular: 395.21

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)NC1=O)N(C(=N2)Br)CC(COC3=CC=CC=C3)O
• IUPAC Name: 8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
• InChIKey: SRABDIMTIAXGMA-UHFFFAOYSA-N
• INCHI: 1S/C15H15BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-9(21)8-24-10-5-3-2-4-6-10/h2-6,9,21H,7-8H2,1H3,(H,18,22,23)
• Peso molecular: 395.21

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 Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers N-substituted imidazoles Aryl bromides Vinylogous amides Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Lactam - Urea - Secondary alcohol - Azacycle - Ether - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen 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: 395.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 394.028 Da
• Monoisotopic Mass: 394.028 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1