3-Methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione , CAS No.838897-60-2

CAS: 838897-60-2 Cat. No.: M933456 Peso molecular: 399.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NC(=CS4)C)N(C(=O)NC3=O)C
• IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
• InChIKey: ULHJIRJOLUYHRA-UHFFFAOYSA-N
• INCHI: 1S/C18H17N5O2S2/c1-10-5-4-6-12(7-10)8-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11(2)9-26-18/h4-7,9H,8H2,1-3H3,(H,21,24,25)
• Peso molecular: 399.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Diarylthioethers 6-oxopurines Alkaloids and derivatives 2,4-disubstituted thiazoles Toluenes Pyrimidones N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Sulfenyl compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - Diarylthioether - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Pyrimidone - Toluene - Pyrimidine - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Thiazole - Urea - Lactam - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 399.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 399.082 Da
• Monoisotopic Mass: 399.082 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 594.000
• 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