Methopterin , CAS No.2410-93-7

CAS: 2410-93-7 Cat. No.: M1065852 Fórmula: C₂₀H₂₁N₇O₆ Peso molecular: 455.42 Número CE: 691-132-3 PubChem CID: 135434845

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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Nomes e identificadores

• Sorrisos canónicos: CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
• InChIKey: HLIXOCXUWGDBNP-ZDUSSCGKSA-N
• INCHI: 1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
• SMILES isoméricas: CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• PubChem CID: 135434845
• Peso molecular: 455.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Pteroic acids and derivatives
          • Level6 Folic acids and derivatives
            • Level7 Folic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Pteroic acids and derivatives - Folic acids and derivatives
• Direct Parent: Folic acids
• Alternative Parents: Glutamic acid and derivatives N-acyl-alpha amino acids Hippuric acids Aminobenzamides Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Pyrimidones Aminopyrimidines and derivatives Aralkylamines Pyrazines Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Primary amines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Folic acid - Glutamic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Hippuric acid - Aminobenzamide - Aminobenzoic acid or derivatives - Alpha-amino acid or derivatives - Benzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Pyrimidone - Aminopyrimidine - Aralkylamine - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Pyrimidine - Pyrazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.
• 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

Propriedades químicas e físicas

• Peso molecular: 455.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 455.155 Da
• Monoisotopic Mass: 455.155 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 798.000
• 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