Emitefur - ≥95% , CAS No.110690-43-2

CAS: 110690-43-2 Cat. No.: E1065324 PubChem CID: 65910

グレード＆純度 ≥95%

Storage

Room temperature

仕様

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

CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC=C2)C(=O)OC3=C(C=CC(=N3)OC(=O)C4=CC=CC=C4)C#N)F

IUPAC Name

(6-benzoyloxy-3-cyanopyridin-2-yl) 3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate

InChIKey

WTSKMKRYHATLLL-UHFFFAOYSA-N

INCHI

1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3

異性体SMILES

CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC=C2)C(=O)OC3=C(C=CC(=N3)OC(=O)C4=CC=CC=C4)C#N)F

代替CAS番号

110690-43-2

PubChem CID

65910

MeSH用語

3 (3-(6-benzoyloxy-3-cyano-2-pyridyloxycarbonyl)benzoyl)-1-ethoxymethyl-5-fluorouracil;BOF A2;BOF-A2;Emitefur

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-pyridinecarbonitriles Benzoyl derivatives Pyrimidones Halopyrimidines Aryl fluorides Dicarboxylic acids and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Nitriles Azacyclic compounds Organic oxides Organofluorides Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - 3-pyridinecarbonitrile - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Pyrimidine - Pyridine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Urea - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 558.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 558.119 Da
• Monoisotopic Mass: 558.119 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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