[5-(6-chloro-9H-purin-9-yl)-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase ID: 106133
• Molecular Formular: C26H23ClN4O5
• Molecular Mass: 506.93762
• Monoisotopic Mass: 506.13569754
• SMILES: Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(C)cc1)n1cnc2c(Cl)ncnc12
• Canonical SMILES: Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(cc1)C)n1cnc2c1ncnc2Cl
• InChI: InChI=1S/C26H23ClN4O5/c1-15-3-7-17(8-4-15)25(32)34-12-20-19(36-26(33)18-9-5-16(2)6-10-18)11-21(35-20)31-14-30-22-23(27)28-13-29-24(22)31/h3-10,13-14,19-21H,11-12H2,1-2H3
• InChIKey: NSOAHTMBUMXVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(6-chloro-9H-purin-9-yl)-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC Traditional name: [5-(6-chloro-9H-purin-9-yl)-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• Synonyms: 6-CHLORO-9-(3,5-O-DI(P-TOLUOYL)-β-D-2-DEOXYRIBOFURANOSYL) PURINE

Database IDs

• CAS Number: 91713-46-1
• PubChem SID: 162094232
• PubChem CID: 13831558

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.8828807
• LogD (pH = 7.4): 5.88577
• Log P: 5.885807
• Molar Refractivity: 132.2635 cm^3
• Polarizability: 51.259293 Å^3
• Polar Surface Area: 105.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false