2'-Deoxy-a-adenosine - ≥97% , CAS No.3413-66-9

CAS: 3413-66-9 Cat. No.: D1287782 分子式: C₁₀H₁₃N₅O₃ 分子量: 251.25 PubChem CID: 12800099

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
• IUPAC Name: (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• InChIKey: OLXZPDWKRNYJJZ-XVMARJQXSA-N
• INCHI: 1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1
• 異性体SMILES: C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)O
• PubChem CID: 12800099
• 分子量: 251.25

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: 6-aminopurines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Imidolactam - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Oxolane - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Primary amine - Primary alcohol - 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: 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

化学的性質と物理的性質

• 分子量: 251.240 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 251.102 Da
• Monoisotopic Mass: 251.102 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 307.000
• 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