WAY-604595 - ≥95% , CAS No.325996-24-5

CAS: 325996-24-5 Cat. No.: W417566 Fórmula: C₁₆H₁₆N₄O₄S Peso molecular: 360.39 PubChem CID: 979543

GRADE & PURITY ≥95%

Synonyms

8-((2-(4-methoxyphenyl)-2-oxoethyl)thio)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | 8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

antibronchoconstrictive activity/anti-bacterial activity

Specifications

Sinónimos

8-((2-(4-methoxyphenyl)-2-oxoethyl)thio)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | 8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

ALogP

2.017

Contagem HBD

1

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

504760349

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760349

Sorrisos canónicos

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)OC

IUPAC Name

8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

InChIKey

AITPQUGTTQPTRB-UHFFFAOYSA-N

INCHI

1S/C16H16N4O4S/c1-19-13-12(14(22)20(2)16(19)23)17-15(18-13)25-8-11(21)9-4-6-10(24-3)7-5-9/h4-7H,8H2,1-3H3,(H,17,18)

SMILES isoméricas

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)OC

PubChem CID

979543

Peso molecular

360.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkylarylthioethers Alkyl aryl ethers Pyrimidones Imidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Benzoyl - Phenol ether - Anisole - Methoxybenzene - Phenoxy compound - Aryl alkyl ketone - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Urea - Lactam - Sulfenyl compound - Thioether - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Alvos associados (humanos)

HT-29 (80576 Activities)

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MCF-10A (2462 Activities)

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MCF7 (126967 Activities)

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PANC-1 (6144 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 360.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 360.089 Da
• Monoisotopic Mass: 360.089 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 552.000
• 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