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

CAS: 325996-24-5 Cat. No.: W417566 Formula: C₁₆H₁₆N₄O₄S Peso molecolare: 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

Panoramica

antibronchoconstrictive activity/anti-bacterial activity

Specifications

Sinonimi

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

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Proprietà del prodotto

• ALogP: 2.017
• Conteggio HBD: 1
• Legame rotabile: 5

Nomi e identificatori

• Pubchem Sid: 504760349
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760349
• Sorrisi canonici: 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)
• Isomeri SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=CC=C(C=C3)OC
• PubChem CID: 979543
• Peso molecolare: 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
• Descrizione: 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

Obiettivi associati (umani)

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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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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