1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione , CAS No.972-68-9

CAS: 972-68-9 Cat. No.: D1269324 Peso molecular: 330.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C(=O)N(C1=O)C)N(C(=S)N2)CCCC3=CC=CC=C3
• IUPAC Name: 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
• InChIKey: PLTCWTBIDCZDDZ-UHFFFAOYSA-N
• INCHI: 1S/C16H18N4O2S/c1-18-13-12(14(21)19(2)16(18)22)20(15(23)17-13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,23)
• Peso molecular: 330.4

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 Purinethiones Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives Imidazolethiones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Ureas Thioureas Azacyclic compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinethione - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Imidazole-2-thione - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Imidazole - Azole - Urea - Thiourea - Lactam - Azacycle - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen 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: 330.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 330.115 Da
• Monoisotopic Mass: 330.115 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 568.000
• 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