2-amino-9-ethyl-6,9-dihydro-3H-purin-6-one

• ChemBase ID: 131255
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: CCn1cnc2c1[nH]c(nc2=O)N
• Canonical SMILES: CCn1cnc2c1[nH]c(N)nc2=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-3H-purin-6-one
• IUPAC Traditional name: 2-amino-9-ethyl-3H-purin-6-one
• Synonyms: 9-EtG; 9-Ethylguanine; 2-氨基-9-乙基-6-羟基嘌呤; 6-氨基-9-乙基-2-羟基嘌呤; 9-乙基鸟嘌呤

Database IDs

• CAS Number: 879-08-3
• MDL Number: MFCD00057031
• PubChem SID: 24894547; 162225533
• PubChem CID: 95189

CALCULATED PROPERTIES

• Acid pKa: 8.0106125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0505773
• LogD (pH = 7.4): -0.13839346
• Log P: -0.04817223
• Molar Refractivity: 47.2367 cm^3
• Polarizability: 16.843237 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - E4267

Application
9-Ethylguanine (9-EtG) is used as a DNA model base for a variety of physical chemical studies of organometallic complexes.