N-Formyl thyroxine - ≥95% , CAS No.671235-41-9

CAS: 671235-41-9 Cat. No.: N1239728 分子式: C₁₆H₁₁I₄NO₅ 分子量: 804.88 PubChem CID: 71316964

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)NC=O
• IUPAC Name: (2S)-2-formamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• InChIKey: DNRNTTVIRGKKSQ-ZDUSSCGKSA-N
• INCHI: 1S/C16H11I4NO5/c17-9-4-8(5-10(18)14(9)23)26-15-11(19)1-7(2-12(15)20)3-13(16(24)25)21-6-22/h1-2,4-6,13,23H,3H2,(H,21,22)(H,24,25)/t13-/m0/s1
• 異性体SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)NC=O
• PubChem CID: 71316964
• 分子量: 804.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Diphenylethers N-acyl-L-alpha-amino acids N-formyl-alpha amino acids Diarylethers Phenylpropanoic acids Amphetamines and derivatives Phenol ethers Phenoxy compounds O-iodophenols Iodobenzenes Aryl iodides Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organoiodides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Diphenylether - N-acyl-l-alpha-amino acid - N-formyl-alpha-amino acid - N-formyl-alpha amino acid or derivatives - Diaryl ether - 3-phenylpropanoic-acid - Amphetamine or derivatives - Phenoxy compound - 2-halophenol - Phenol ether - 2-iodophenol - Halobenzene - Iodobenzene - Phenol - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 804.880 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 804.682 Da
• Monoisotopic Mass: 804.682 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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