8-((2-hydroxyethyl)thio)-3-methyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione , CAS No.303973-41-3

CAS: 303973-41-3 Cat. No.: H1234115 Molecular Weight: 346.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)CN2C3=C(N=C2SCCO)N(C(=O)NC3=O)C
• IUPAC Name: 8-(2-hydroxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• InChIKey: MSGGCOKSMZFRJC-UHFFFAOYSA-N
• INCHI: 1S/C16H18N4O3S/c1-10-4-3-5-11(8-10)9-20-12-13(17-16(20)24-7-6-21)19(2)15(23)18-14(12)22/h3-5,8,21H,6-7,9H2,1-2H3,(H,18,22,23)
• Molecular Weight: 346.4

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 Toluenes Pyrimidones Alkylarylthioethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Sulfenyl compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Toluene - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Thioether - Sulfenyl compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Alcohol - Organic oxygen compound - Organic nitrogen 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: 346.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 346.11 Da
• Monoisotopic Mass: 346.11 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 492.000
• 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