9-Phenylguanine , CAS No.14443-33-5

CAS: 14443-33-5 Cat. No.: P669293 Molecular Weight: 227.22 PubChem CID: 135415592

Synonyms

9-Phenylguanine | 2-Amino-9-phenyl-1H-purin-6(9H)-one | 2-amino-9-phenyl-1H-purin-6-one | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-phenyl- | JOM4H84L8J | MLS002639103 | NSC-26289 | 2-amino-9-phenyl-3H-purin-6-one | NSC 26289 | UNII-JOM4H84L8J | GUANINE, 9-PH

Storage

Room temperature

Specifications

Synonyms

9-Phenylguanine | 2-Amino-9-phenyl-1H-purin-6(9H)-one | 2-amino-9-phenyl-1H-purin-6-one | 6H-Purin-6-one, 2-amino-1, 9-dihydro-9-phenyl- | JOM4H84L8J | MLS002639103 | NSC-26289 | 2-amino-9-phenyl-3H-purin-6-one | NSC 26289 | UNII-JOM4H84L8J | GUANINE, 9-PH

Storage

Room temperature

Product Properties

• ALogP: 0.5

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C=NC3=C2N=C(NC3=O)N
• IUPAC Name: 2-amino-9-phenyl-1H-purin-6-one
• InChIKey: XOVSLVYAFGLDMS-UHFFFAOYSA-N
• INCHI: 1S/C11H9N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17)
• Isomeric SMILES: C1=CC=C(C=C1)N2C=NC3=C2N=C(NC3=O)N
• PubChem CID: 135415592
• Molecular Weight: 227.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Hypoxanthines 6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylimidazole - 6-oxopurine - Hypoxanthine - Purinone - Imidazopyrimidine - Purine - Pyrimidone - Aminopyrimidine - Benzenoid - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Primary amine - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

Associated Targets(Human)

XDH Tclin Xanthine dehydrogenase/oxidase (1 Activities)

Discover Target: XDH

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 227.220 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 227.081 Da
• Monoisotopic Mass: 227.081 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 350.000
• 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