[5-(6-benzamido-9H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate

• ChemBase ID: 190404
• Molecular Formular: C24H20FN5O5
• Molecular Mass: 477.4445032
• Monoisotopic Mass: 477.14484699
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)F)O)c2c(nc1)c(NC(=O)c1ccccc1)ncn2
• Canonical SMILES: O=C(c1ccccc1)Nc1ncnc2c1ncn2C1OC(C(C1O)F)COC(=O)c1ccccc1
• InChI: InChI=1S/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32)
• InChIKey: GWEDRNOEFWYKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(6-benzamido-9H-purin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate

Database IDs

• PubChem SID: 164246314
• PubChem CID: 2999063

CALCULATED PROPERTIES

• Acid pKa: 8.5530815
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.215453
• LogD (pH = 7.4): 3.188199
• Log P: 3.2162385
• Molar Refractivity: 122.1586 cm^3
• Polarizability: 46.572857 Å^3
• Polar Surface Area: 128.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds