6-amino-2-oxo-3,7-dihydro-2H-purin-1-ium-1-olate

• ChemBase ID: 131481
• Molecular Formular: C5H5N5O2
• Molecular Mass: 167.1255
• Monoisotopic Mass: 167.04432443
• SMILES: c1[nH]c2c([n+]([O-])c(=O)[nH]c2n1)N
• Canonical SMILES: [O-][n+]1c(=O)[nH]c2c(c1N)[nH]cn2
• InChI: InChI=1S/C5H5N5O2/c6-3-2-4(8-1-7-2)9-5(11)10(3)12/h1H,6H2,(H2,7,8,9,11)
• InChIKey: CZFQBPKQFTUMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-oxo-3,7-dihydro-2H-purin-1-ium-1-olate
• IUPAC Traditional name: 6-amino-2-oxo-3,7-dihydropurin-1-ium-1-olate
• Synonyms: 1,2-Dihydroxy-6-aminopurine; Isoguanine N1-oxide; 1-Hydroxyisoguanine

Database IDs

• CAS Number: 51463-89-9
• MDL Number: MFCD00056962
• PubChem SID: 162225759; 24895827
• PubChem CID: 5148055

CALCULATED PROPERTIES

• Acid pKa: 9.030063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1971385
• LogD (pH = 7.4): -1.2061437
• Log P: -1.1970215
• Molar Refractivity: 40.344 cm^3
• Polarizability: 13.938202 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95% (TLC)