[3,4-Diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate , CAS No.250670

CAS: 250670 Cat. No.: D950127 Molecular Weight: 427.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3Cl)N)OC(=O)C)OC(=O)C
• IUPAC Name: [3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
• InChIKey: HLVGVJFVAKPFOZ-UHFFFAOYSA-N
• INCHI: 1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)
• Molecular Weight: 427.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines Tricarboxylic acids and derivatives Purines and purine derivatives Halopyrimidines Aminopyrimidines and derivatives N-substituted imidazoles Monosaccharides Aryl chlorides Tetrahydrofurans Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - N-glycosyl compound - Glycosyl compound - Tricarboxylic acid or derivatives - Purine - Imidazopyrimidine - Halopyrimidine - Aminopyrimidine - Pyrimidine - N-substituted imidazole - Monosaccharide - Aryl halide - Aryl chloride - Heteroaromatic compound - Tetrahydrofuran - Imidazole - Azole - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 427.800 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 427.089 Da
• Monoisotopic Mass: 427.089 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1