5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl acetate

• ChemBase ID: 131239
• Molecular Formular: C12H15N5O4
• Molecular Mass: 293.2786
• Monoisotopic Mass: 293.11240399
• SMILES: CC(=O)OC1CC(OC1CO)n1cnc2c1ncnc2N
• Canonical SMILES: OCC1OC(CC1OC(=O)C)n1cnc2c1ncnc2N
• InChI: InChI=1S/C12H15N5O4/c1-6(19)20-7-2-9(21-8(7)3-18)17-5-16-10-11(13)14-4-15-12(10)17/h4-5,7-9,18H,2-3H2,1H3,(H2,13,14,15)
• InChIKey: ORNWXPWLGGXUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl acetate
• IUPAC Traditional name: 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl acetate
• Synonyms: 3′-O-Acetyl-2′-deoxyadenosine

Database IDs

• CAS Number: 6612-73-3
• MDL Number: MFCD00057022
• PubChem SID: 24890829; 162225517
• PubChem CID: 4005291

CALCULATED PROPERTIES

• Acid pKa: 14.587897
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8673497
• LogD (pH = 7.4): -0.750912
• Log P: -0.7492004
• Molar Refractivity: 70.8364 cm^3
• Polarizability: 27.716906 Å^3
• Polar Surface Area: 125.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C