Sonedenoson , CAS No.131865-88-8

CAS: 131865-88-8 Cat. No.: S1357637 Peso molecular: 421.83 PubChem CID: 9910098

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: 1.8

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CCOC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N)Cl
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
• INCHI: 1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
• Isómeros SMILES: C1=CC(=CC=C1CCOC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl
• PubChem CID: 9910098
• Peso molecular: 421.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Clase Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines 6-aminopurines Pentoses Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Aryl chlorides N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Organochlorides Primary alcohols Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - N-glycosyl compound - Glycosyl compound - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Purine - Chlorobenzene - Aminopyrimidine - Alkyl aryl ether - Halobenzene - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyrimidine - N-substituted imidazole - Aryl chloride - Monosaccharide - Aryl halide - Heteroaromatic compound - Oxolane - Imidazole - Azole - Secondary alcohol - Ether - Organoheterocyclic compound - Azacycle - Oxacycle - Organochloride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl 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: 421.800 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 421.115 Da
• Monoisotopic Mass: 421.115 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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