TFA-ap-dU - ≥98% , CAS No.115899-40-6

CAS: 115899-40-6 Cat. No.: T1054197 Formule: C₁₄H₁₄F₃N₃O₆ Poids moléculaire: 377.27 PubChem CID: 10894132

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCNC(=O)C(F)(F)F)CO)O
• IUPAC Name: 2,2,2-trifluoro-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
• InChIKey: HCKMZBZCHQQZRJ-IVZWLZJFSA-N
• INCHI: 1S/C14H14F3N3O6/c15-14(16,17)12(24)18-3-1-2-7-5-20(13(25)19-11(7)23)10-4-8(22)9(6-21)26-10/h5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/t8-,9+,10+/m0/s1
• Isomères SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCNC(=O)C(F)(F)F)CO)O
• PubChem CID: 10894132
• Poids moléculaire: 377.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Secondary carboxylic acid amides Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Primary alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Oxolane - Vinylogous amide - Carboxamide group - Lactam - Secondary alcohol - Secondary carboxylic acid amide - Urea - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxide - Alkyl halide - Carbonyl group - Alkyl fluoride - 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

Propriétés chimiques et physiques

• Poids moléculaire: 377.270 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 377.083 Da
• Monoisotopic Mass: 377.083 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 708.000
• 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