8-Chloroinosine - ≥95% , CAS No.116285-77-9

CAS: 116285-77-9 Cat. No.: C1309662 PubChem CID: 135410347

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(C(=O)N1)N=C(N2C3C(C(C(O3)CO)O)O)Cl
• IUPAC Name: 8-chloro-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• InChIKey: ROPMUQKCJYNROP-UUOKFMHZSA-N
• INCHI: 1S/C10H11ClN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)/t3-,5-,6-,9-/m1/s1
• PubChem CID: 135410347
• MeSH Entry Terms: 8-chloro-inosine;8-Cl-Ino

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 6-oxopurines Pentoses Hypoxanthines Pyrimidones Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Oxolanes Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Pentose monosaccharide - Purinone - Imidazopyrimidine - Purine - Pyrimidone - Aryl chloride - Aryl halide - Monosaccharide - N-substituted imidazole - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Oxolane - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organochloride - Organohalogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Primary alcohol - 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: 302.670 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 302.042 Da
• Monoisotopic Mass: 302.042 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 438.000
• 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