7-benzyl-8-(4-(2-hydroxyethyl)piperazin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione , CAS No.378199-06-5

CAS: 378199-06-5 Cat. No.: B1277106 Molecular Weight: 384.4

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)N3CCN(CC3)CCO)CC4=CC=CC=C4
• IUPAC Name: 7-benzyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
• InChIKey: WRFQDONGMCOQBN-UHFFFAOYSA-N
• INCHI: 1S/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(13-14-5-3-2-4-6-14)18(20-16)24-9-7-23(8-10-24)11-12-26/h2-6,26H,7-13H2,1H3,(H,21,27,28)
• Molecular Weight: 384.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Dialkylarylamines N-alkylpiperazines Pyrimidones N-substituted imidazoles Benzene and substituted derivatives Aminoimidazoles Heteroaromatic compounds Vinylogous amides 1,2-aminoalcohols Lactams Trialkylamines Ureas Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Dialkylarylamine - N-alkylpiperazine - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Urea - 1,2-aminoalcohol - Lactam - Azacycle - Alkanolamine - Alcohol - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: 384.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 384.191 Da
• Monoisotopic Mass: 384.191 Da
• Topological Polar Surface Area: 93.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 576.000
• 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