Bz-2'-F-dA - ≥97% , CAS No.136834-20-3

CAS: 136834-20-3 Cat. No.: B692684 Molecular Weight: 373.34 PubChem CID: 11760510

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)F
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• InChIKey: HLJZTLWDAQVZBU-YAMOITTJSA-N
• INCHI: 1S/C17H16FN5O4/c18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26)/t10-,11-,13-,17-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)F
• PubChem CID: 11760510
• Molecular Weight: 373.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: Purines and purine derivatives Benzamides Benzoyl derivatives Pyrimidines and pyrimidine derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Fluorohydrins Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds Primary alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - Benzamide - Benzoic acid or derivatives - Imidazopyrimidine - Purine - Benzoyl - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Oxolane - Carboxamide group - Fluorohydrin - Halohydrin - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 373.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 373.119 Da
• Monoisotopic Mass: 373.119 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 537.000
• 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