ethyl 2-(6-amino-9H-purin-9-yl)acetate

• ChemBase ID: 70893
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: n1cnc2c(c1N)ncn2CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cnc2c1ncnc2N
• InChI: InChI=1S/C9H11N5O2/c1-2-16-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12)
• InChIKey: MCOVDURKZQNFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-amino-9H-purin-9-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-aminopurin-9-yl)acetate
• Synonyms: Ethyl adenine-9-acetate

Database IDs

• CAS Number: 25477-96-7
• MDL Number: MFCD01321238
• PubChem SID: 162036601
• PubChem CID: 688302

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.32873547
• Log P: -0.32665133
• Molar Refractivity: 57.0983 cm^3
• Polarizability: 21.532602 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.574026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46671742

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%