118974-81-5

Basic information

• Product Name: 1,9-Dihydro-6H-purin-6-one 7-oxide
• Synonyms: 1,9-Dihydro-6H-purin-6-one 7-oxide;hypoxanthine 7-N-oxide
• CAS NO: 118974-81-5
• Molecular Formula: C₅H₄N₄O₂
• Molecular Weight: 0
• Mol File: 118974-81-5.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 547.4°Cat760mmHg
• Flash Point: 284.8°C
• Appearance: /
• Density: 2.01g/cm³
• Vapor Pressure: 1.36E-12mmHg at 25°C
• Refractive Index: 1.908
• CAS DataBase Reference: 1,9-Dihydro-6H-purin-6-one 7-oxide(CAS DataBase Reference)
• NIST Chemistry Reference: 1,9-Dihydro-6H-purin-6-one 7-oxide(118974-81-5)
• EPA Substance Registry System: 1,9-Dihydro-6H-purin-6-one 7-oxide(118974-81-5)

Safety Data

• Hazardous Substances Data: 118974-81-5(Hazardous Substances Data)

Usage

InChI:InChI=1/C5H4N4O2/c10-5-3-4(6-1-7-5)8-2-9(3)11/h1-2,11H,(H,6,7,10)

Upstream product

• 21149-25-7 adenine 7-oxide 
• 21149-25-7 adenine 7-oxide 

Downstream Products

• 1125-39-9 1-Methylhypoxanthine 
• 875-31-0 9-methylhypoxanthine 
• 1125-39-9 1-Methylhypoxanthine 
• 1006-11-7 3-methylhypoxanthine 
• 6305-94-8 8-Mercaptohypoxanthine 
• 68-94-0 hypoxanthine 
• 13231-00-0 diceto-6,8 purine 

Relevant articles and documents

Purines. LXVI. Adenine 7-oxide: Its synthesis, chemical properties, and X-ray molecular structure

A detailed account is given of the first unequivocal synthesis of adenine 7-oxide (8). The synthesis started with peroxycarboxylic acid oxidation of 3-benzyladenine (6), readily obtainable from adenine (1) by benzylation, and proceeded through nonreductive debenzylation of the resulting 3-benzyladenine 7-oxide (7). The location of the oxygen function in 7 and 8 was confirmed by their chemical reactions including deamination and methylation and by X-ray crystallographic analysis. A UV spectroscopic approach suggested that the neutral species of 8 exists in H2O as an equilibrated mixture of the NO-oxide (8) and N(7)-OH (21) tautomers. Treatment of 6 with 30% aqueous H2O2 in MeOH in the presence of MeCN and KHCO3 at 30°C produced the N(7)-oxide 7 and 7-acetamido-3-benzyladenine (15) in 12% and 1% yields, respectively.