7-benzyl-3-methyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione , CAS No.442865-18-1

CAS: 442865-18-1 Cat. No.: B1283766 Molecular Weight: 399.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCN3CCCCC3)CC4=CC=CC=C4
• IUPAC Name: 7-benzyl-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
• InChIKey: ICOKNLSKOXBDGH-UHFFFAOYSA-N
• INCHI: 1S/C20H25N5O2S/c1-23-17-16(18(26)22-19(23)27)25(14-15-8-4-2-5-9-15)20(21-17)28-13-12-24-10-6-3-7-11-24/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,22,26,27)
• Molecular Weight: 399.5

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 Piperidines Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Azacyclic compounds Sulfenyl compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Piperidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Urea - Tertiary amine - Lactam - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Amine - 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: 399.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 399.173 Da
• Monoisotopic Mass: 399.173 Da
• Topological Polar Surface Area: 95.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 565.000
• 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