Benin - Moligand™, ≥98% , CAS No.22181-94-8

CAS: 22181-94-8 Cat. No.: B651261 Fórmula: C₁₄H₁₉N₅O₃S Peso molecular: 337.40 Número EC: 244-821-4 PubChem CID: 89617

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

Butocine | MS-25123 | Q27260958 | ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate | ButocineButocin | Glycine, N-(5-(purin-6-ylthio)valeryl)-, ethyl ester | Benin | Glycine, N-(1-oxo-5-(1H-purin-6-ylthio)pentyl)-, ethyl ester | DTXSID80944832 | 5

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Benin is a potent cytostatic agent that can be used for the treatment of generalized carcinoma of the breast.

In Vitro

Benin is a cytostatic drug, but inactive in the standard plate incorporation method of Ames reversion test using four Salmonella typhimurium strains. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Especificaciones

Sinónimos

Butocine | MS-25123 | Q27260958 | ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate | ButocineButocin | Glycine, N-(5-(purin-6-ylthio)valeryl)-, ethyl ester | Benin | Glycine, N-(1-oxo-5-(1H-purin-6-ylthio)pentyl)-, ethyl ester | DTXSID80944832 | 5

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Benin is a potent cytostatic agent that can be used for the treatment of generalized carcinoma of the breast.

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2

IUPAC Name

ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate

InChIKey

GOZRRIWDZQPGMN-UHFFFAOYSA-N

INCHI

1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)

Isómeros SMILES

CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2

CAS alternativo

22181-94-8

PubChem CID

89617

Número NSC

172755

Términos de entrada MeSH

butocin;butocine;butoglycine;N-(5-(6-purinylthio)valeryl)glycine ethyl ester;NSC-172755

Peso molecular

337.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters 6-thiopurines Alkylarylthioethers Pyrimidines and pyrimidine derivatives N-acyl amines Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - 6-thiopurine - Imidazopyrimidine - Purine - Aryl thioether - Alkylarylthioether - Fatty amide - N-acyl-amine - Pyrimidine - Fatty acyl - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Sulfenyl compound - Thioether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 337.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 337.121 Da
• Monoisotopic Mass: 337.121 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 399.000
• 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