2-amino-7H-purine-6,8-diol

• ChemBase ID: 138644
• Molecular Formular: C5H5N5O2
• Molecular Mass: 167.1255
• Monoisotopic Mass: 167.04432443
• SMILES: c12c(nc(nc1O)N)nc([nH]2)O
• Canonical SMILES: Nc1nc(O)c2c(n1)nc([nH]2)O
• InChI: InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
• InChIKey: CLGFIVUFZRGQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7H-purine-6,8-diol
• IUPAC Traditional name: 2-amino-6,8-dihydroxypurine
• Synonyms: 2-Amino-6,8-purinediol; 8-Hydroxyguanine; 2-Amino-6,8-dihydroxypurine; 2-氨基-6,8-嘌呤二醇; 8-羟基鸟嘌呤; 2-氨基-6,8-二羟基嘌呤

Database IDs

• CAS Number: 5614-64-2
• EC Number: 227-035-6
• MDL Number: MFCD00005564
• PubChem SID: 162232895
• PubChem CID: 65154

CALCULATED PROPERTIES

• Acid pKa: 8.5473995
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.18204163
• LogD (pH = 7.4): 0.15318726
• Log P: 0.18243515
• Molar Refractivity: 41.6006 cm^3
• Polarizability: 14.705569 Å^3
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Impurities: <10% acetic acid
• Empirical Formula (Hill Notation): C5H5N5O2