3-Methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enylpurine-2,6-dione , CAS No.313470-39-2

CAS: 313470-39-2 Cat. No.: M965739 Molecular Weight: 356.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCC3=CC=CC=C3)CC=C
• IUPAC Name: 3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enylpurine-2,6-dione
• InChIKey: BYDCIBXURIFARK-UHFFFAOYSA-N
• INCHI: 1S/C18H20N4O2S/c1-3-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-7-10-13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3,(H,20,23,24)
• Molecular Weight: 356.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Alkylarylthioethers Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - N-substituted imidazole - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Lactam - Urea - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 356.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 356.131 Da
• Monoisotopic Mass: 356.131 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 509.000
• 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