2-amino-9-ethyl-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 105508
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: CCn1cnc2c1nc(N)[nH]c2=O
• Canonical SMILES: CCn1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C7H9N5O/c1-2-12-3-9-4-5(12)10-7(8)11-6(4)13/h3H,2H2,1H3,(H3,8,10,11,13)
• InChIKey: WDOYBEPLTCFIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-ethyl-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-ethyl-1H-purin-6-one
• Synonyms: 6-Amino-9-ethyl-2-hydroxypurine; 9-ETHYLGUANINE

Database IDs

• CAS Number: 879-08-3
• PubChem SID: 162093616
• PubChem CID: 95189

CALCULATED PROPERTIES

• Acid pKa: 10.170105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5659352
• LogD (pH = 7.4): -0.56643146
• Log P: -0.565783
• Molar Refractivity: 47.670097 cm^3
• Polarizability: 16.65162 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02190456

Crystalline