1,3-dimethyl-7-(2-((4-methylpyrimidin-2-yl)thio)ethyl)-8-morpholino-1H-purine-2,6(3H,7H)-dione , CAS No.850914-71-5

CAS: 850914-71-5 Cat. No.: D945087 Peso molecular: 417.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCOCC4)N(C(=O)N(C3=O)C)C
• IUPAC Name: 1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-morpholin-4-ylpurine-2,6-dione
• InChIKey: XTOKBUHDKWGOFW-UHFFFAOYSA-N
• INCHI: 1S/C18H23N7O3S/c1-12-4-5-19-16(20-12)29-11-8-25-13-14(22(2)18(27)23(3)15(13)26)21-17(25)24-6-9-28-10-7-24/h4-5H,6-11H2,1-3H3
• Peso molecular: 417.500

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: 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones Alkylarylthioethers Aminoimidazoles N-substituted imidazoles Morpholines Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Dialkylarylamine - Aryl thioether - Alkylarylthioether - Pyrimidone - Morpholine - N-substituted imidazole - Pyrimidine - Oxazinane - Aminoimidazole - Imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Lactam - Urea - Dialkyl ether - Ether - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen 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: 417.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 417.158 Da
• Monoisotopic Mass: 417.158 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 620.000
• 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