9-Benzyl-9H-purin-6-ol - ≥97% , CAS No.14013-11-7

CAS: 14013-11-7 Cat. No.: B1361628 Molecular Weight: 226.23 PubChem CID: 135418567

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C=NC3=C2N=CNC3=O
• IUPAC Name: 9-benzyl-1H-purin-6-one
• InChIKey: FEHXCQIELXUATK-UHFFFAOYSA-N
• INCHI: 1S/C12H10N4O/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=NC3=C2N=CNC3=O
• Alternate CAS: 14013-11-7
• PubChem CID: 135418567
• NSC Number: 38838
• Molecular Weight: 226.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: 6-oxopurines Pyrimidones N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - Pyrimidone - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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: 226.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.085 Da
• Monoisotopic Mass: 226.085 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• 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