8-(((2-chlorobenzyl)amino)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione , CAS No.838866-39-0

CAS: 838866-39-0 Cat. No.: C1246244 Molecular Weight: 333.77

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CNCC3=CC=CC=C3Cl
• IUPAC Name: 8-[[(2-chlorophenyl)methylamino]methyl]-1,3-dimethyl-7H-purine-2,6-dione
• InChIKey: URJSUUZUTUVBFY-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClN5O2/c1-20-13-12(14(22)21(2)15(20)23)18-11(19-13)8-17-7-9-5-3-4-6-10(9)16/h3-6,17H,7-8H2,1-2H3,(H,18,19)
• Molecular Weight: 333.77

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 Phenylmethylamines Benzylamines Pyrimidones Aralkylamines Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Dialkylamines Azacyclic compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Benzylamine - Phenylmethylamine - Chlorobenzene - Halobenzene - Pyrimidone - Aralkylamine - Benzenoid - Aryl chloride - Aryl halide - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Lactam - Secondary aliphatic amine - Secondary amine - Azacycle - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organochloride - Organonitrogen 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: 333.770 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 333.099 Da
• Monoisotopic Mass: 333.099 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 477.000
• 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