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

• ChemBase ID: 271112
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: n1(c2c(nc1)c(ncn2)N)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c1ncnc2N
• InChI: InChI=1S/C8H9N5O2/c1-15-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-4H,2H2,1H3,(H2,9,10,11)
• InChIKey: JKGRBHZVHXQFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00847595
• PubChem SID: 164327022
• PubChem CID: 15539917

CALCULATED PROPERTIES

• Acid pKa: 18.574026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8235289
• LogD (pH = 7.4): -0.6855435
• Log P: -0.6834593
• Molar Refractivity: 52.3497 cm^3
• Polarizability: 19.706749 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.628

Product Information

• Purity: 95%