6-(benzyloxy)-8-bromo-9-[(2R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-9H-purin-2-amine

• ChemBase ID: 162816
• Molecular Formular: C29H46BrN5O4Si2
• Molecular Mass: 664.78164
• Monoisotopic Mass: 663.22717004
• SMILES: C1C([C@H](O[C@H]1n1c2c(nc1Br)c(nc(n2)N)OCc1ccccc1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: Nc1nc(OCc2ccccc2)c2c(n1)n([C@H]1CC([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)c(n2)Br
• InChI: InChI=1S/C29H46BrN5O4Si2/c1-28(2,3)40(7,8)37-18-21-20(39-41(9,10)29(4,5)6)16-22(38-21)35-24-23(32-26(35)30)25(34-27(31)33-24)36-17-19-14-12-11-13-15-19/h11-15,20-22H,16-18H2,1-10H3,(H2,31,33,34)/t20?,21-,22-/m1/s1
• InChIKey: CGFIUJHZJRBUOX-HRUVVLKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-8-bromo-9-[(2R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-(benzyloxy)-8-bromo-9-[(2R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]purin-2-amine
• Synonyms: 8-Bromo-3’,5’-Di-O-tert-butyldimethylsilyl-6-O-benzyl-2'-deoxy-guanosine; 8-Bromo-3’,5’-Di-O-tert-butyldimethylsilyl-6-O-benzyl-2'-deoxyguanosine; 8-Bromo-3',5'-Di-O-tert-butyldimethylsilyl-6-O-benzyl-2'-deoxyguanosine

Database IDs

• PubChem SID: 162256951
• PubChem CID: 71314236

CALCULATED PROPERTIES

• Acid pKa: 16.048325
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 7.9283
• LogD (pH = 7.4): 7.9283
• Log P: 7.9283
• Molar Refractivity: 160.0277 cm^3
• Polarizability: 66.83705 Å^3
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate

Safety Information

• Storage Condition: Refrigerator