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

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

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

異性体SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=CN=CN=C32)CO)O

代替CAS番号

4546-68-3

PubChem CID

65148

MeSH用語

2'-deoxynebularine;9-(beta-D-2'-deoxyribofuranosyl)purine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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