TFA-ap-dC - ≥97% , CAS No.115899-38-2

CAS: 115899-38-2 Cat. No.: T1048717 PubChem CID: 14768553

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(C(OC1N2C=C(C(=NC2=O)N)C#CCNC(=O)C(F)(F)F)CO)O
• IUPAC Name: N-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• InChIKey: OKLUSVKQOCPUNW-IVZWLZJFSA-N
• INCHI: 1S/C14H15F3N4O5/c15-14(16,17)12(24)19-3-1-2-7-5-21(13(25)20-11(7)18)10-4-8(23)9(6-22)26-10/h5,8-10,22-23H,3-4,6H2,(H,19,24)(H2,18,20,25)/t8-,9+,10+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C#CCNC(=O)C(F)(F)F)CO)O
• PubChem CID: 14768553

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organofluorides Primary alcohols Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Oxolane - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Primary amine - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine 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: 376.290 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 376.099 Da
• Monoisotopic Mass: 376.099 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 721.000
• 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