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

CAS: 22181-94-8 Cat. No.: B651261 Formula: C₁₄H₁₉N₅O₃S Molecular Weight: 337.40 EC Number: 244-821-4 PubChem CID: 89617

GRADE & PURITY 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

Overview

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

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

Canonical Smiles

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)

Isomeric SMILES

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

Alternate CAS

22181-94-8

PubChem CID

89617

NSC Number

172755

MeSH Entry Terms

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

Molecular Weight

337.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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