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

• ChemBase ID: 132419
• Molecular Formular: C39H37N5O7
• Molecular Mass: 687.74038
• Monoisotopic Mass: 687.26929855
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC1CC(OC1COC(=O)COc1ccccc1)n1cnc2c1ncnc2N
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC1CC(OC1COC(=O)COc1ccccc1)n1cnc2c1ncnc2N
• InChI: InChI=1S/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)
• InChIKey: NLUGRLLZQAIJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(6-amino-9H-purin-9-yl)-3-[bis(4-methoxyphenyl)(phenyl)methoxy]oxolan-2-yl]methyl 2-phenoxyacetate
• IUPAC Traditional name: [5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)(phenyl)methoxy]oxolan-2-yl]methyl 2-phenoxyacetate
• Synonyms: N6-Phenoxyacetyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine

Database IDs

• CAS Number: 115388-94-8
• MDL Number: MFCD00058546
• PubChem SID: 24899019; 162226696
• PubChem CID: 4230669

CALCULATED PROPERTIES

• Acid pKa: 18.53996
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 6.1342926
• LogD (pH = 7.4): 6.2507305
• Log P: 6.2524424
• Molar Refractivity: 189.5263 cm^3
• Polarizability: 73.566536 Å^3
• Polar Surface Area: 142.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 97% (TLC)