2'-Deoxyxanthosine - ≥95% , CAS No.29049-22-7

CAS: 29049-22-7 Cat. No.: D1038215 分子式: C₁₀H₁₂N₄O₅ 分子量: 268.23 PubChem CID: 65372

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

C1C(C(OC1N2C=NC3=C2NC(=O)NC3=O)CO)O

IUPAC Name

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

InChIKey

NQAZHXBSLFDVKM-KVQBGUIXSA-N

INCHI

1S/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-7-8(14)12-10(18)13-9(7)17/h3-6,15-16H,1-2H2,(H2,12,13,17,18)/t4-,5+,6+/m0/s1

異性体SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)CO)O

PubChem CID

65372

分子量

268.23

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: Xanthines 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Pyrimidone - Pyrimidine - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Tetrahydrofuran - Azole - Imidazole - Urea - Secondary alcohol - Lactam - Oxacycle - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 268.230 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 268.081 Da
• Monoisotopic Mass: 268.081 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 405.000
• 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