1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)- , CAS No.105522-60-9

CAS: 105522-60-9 Cat. No.: H994311 Molecular Weight: 381.400 EC Number: 648-619-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CCOC4=CC=CC=C4
• IUPAC Name: 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
• InChIKey: JURHQZDDCLXXTD-UHFFFAOYSA-N
• INCHI: 1S/C19H19N5O4/c1-23-16-15(17(25)22-19(23)26)24(9-11-28-13-6-3-2-4-7-13)18(21-16)20-12-14-8-5-10-27-14/h2-8,10H,9,11-12H2,1H3,(H,20,21)(H,22,25,26)
• Molecular Weight: 381.400

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 Phenoxy compounds Phenol ethers Secondary alkylarylamines Pyrimidones Alkyl aryl ethers Aminoimidazoles N-substituted imidazoles Heteroaromatic compounds Furans Vinylogous amides Ureas Lactams Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - Secondary aliphatic/aromatic amine - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Furan - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Ether - Oxacycle - Azacycle - Secondary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic oxide - 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: 381.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 381.144 Da
• Monoisotopic Mass: 381.144 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 571.000
• 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