2-imino-3,9-dihydro-2H-purin-6-ol

• ChemBase ID: 105523
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: Oc1nc(=N)[nH]c2c1nc[nH]2
• Canonical SMILES: N=c1nc(O)c2c([nH]1)[nH]cn2
• InChI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
• InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-3,9-dihydro-2H-purin-6-ol
• IUPAC Traditional name: guanine
• Synonyms: 2-Amino-6-hydroxypurine; GUANINE

Database IDs

• CAS Number: 73-40-5
• EC Number: 200-799-8
• PubChem SID: 162092590
• PubChem CID: 764

CALCULATED PROPERTIES

• Acid pKa: 6.979694
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.47985092
• LogD (pH = 7.4): -1.0220162
• Log P: -0.4499188
• Molar Refractivity: 48.6059 cm^3
• Polarizability: 13.249909 Å^3
• Polar Surface Area: 97.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 360°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MF8260000

DETAILS

MP Biomedicals - 02190691

Free Base
Highly Purified
White Crystals.