2'-Deoxynebularine - ≥98% , CAS No.4546-68-3

CAS: 4546-68-3 Cat. No.: D1255072 PubChem CID: 65148

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: C1C(C(OC1N2C=NC3=CN=CN=C32)CO)O
• IUPAC Name: (2R,3S,5R)-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
• InChIKey: WJBNIBFTNGZFBW-DJLDLDEBSA-N
• INCHI: 1S/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1
• Isómeros SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=CN=CN=C32)CO)O
• CAS alternativo: 4546-68-3
• PubChem CID: 65148
• Términos de entrada MeSH: 2'-deoxynebularine;9-(beta-D-2'-deoxyribofuranosyl)purine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Clase Purine nucleosides
      • Subclass Purine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: Purines and purine derivatives Pyrimidines and pyrimidine derivatives N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - Imidazopyrimidine - Purine - N-substituted imidazole - Pyrimidine - Tetrahydrofuran - Heteroaromatic compound - Azole - Imidazole - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
• External Descriptors: purine 2'-deoxyribonucleoside

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: 236.230 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 236.091 Da
• Monoisotopic Mass: 236.091 Da
• Topological Polar Surface Area: 93.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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