[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-[bis(4-methoxyphenyl)(phenyl)methoxy]oxolan-2-yl]methyl 2-phenoxyacetate

• ChemBase ID: 131875
• Molecular Formular: C39H37N5O8
• Molecular Mass: 703.73978
• Monoisotopic Mass: 703.26421317
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC1CC(OC1COC(=O)COc1ccccc1)n1cnc2c1[nH]c(nc2=O)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC1CC(OC1COC(=O)COc1ccccc1)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C39H37N5O8/c1-47-28-17-13-26(14-18-28)39(25-9-5-3-6-10-25,27-15-19-29(48-2)20-16-27)52-31-21-33(44-24-41-35-36(44)42-38(40)43-37(35)46)51-32(31)22-50-34(45)23-49-30-11-7-4-8-12-30/h3-20,24,31-33H,21-23H2,1-2H3,(H3,40,42,43,46)
• InChIKey: UZJDLVVHMBDLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-[bis(4-methoxyphenyl)(phenyl)methoxy]oxolan-2-yl]methyl 2-phenoxyacetate
• IUPAC Traditional name: [5-(2-amino-6-oxo-3H-purin-9-yl)-3-[bis(4-methoxyphenyl)(phenyl)methoxy]oxolan-2-yl]methyl 2-phenoxyacetate
• Synonyms: N2-Phenoxyacetyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyguanosine

Database IDs

• CAS Number: 115388-95-9
• MDL Number: MFCD00079255
• PubChem SID: 162226152
• PubChem CID: 4149916

CALCULATED PROPERTIES

• Acid pKa: 7.9837036
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 6.1527786
• LogD (pH = 7.4): 6.0595894
• Log P: 6.154799
• Molar Refractivity: 190.5184 cm^3
• Polarizability: 73.40394 Å^3
• Polar Surface Area: 157.75 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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