9-[(6aR,8R)-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(benzyloxy)-8-bromo-9H-purin-2-amine

• ChemBase ID: 161455
• Molecular Formular: C29H44BrN5O5Si2
• Molecular Mass: 678.76516
• Monoisotopic Mass: 677.2064346
• SMILES: C1C2[C@@H](O[C@H]1n1c3c(nc1Br)c(nc(n3)N)OCc1ccccc1)CO[Si](O[Si](O2)(C(C)C)C(C)C)(C(C)C)C(C)C
• Canonical SMILES: Nc1nc(OCc2ccccc2)c2c(n1)n([C@@H]1O[C@@H]3C(C1)O[Si](O[Si](OC3)(C(C)C)C(C)C)(C(C)C)C(C)C)c(n2)Br
• InChI: InChI=1S/C29H44BrN5O5Si2/c1-17(2)41(18(3)4)37-16-23-22(39-42(40-41,19(5)6)20(7)8)14-24(38-23)35-26-25(32-28(35)30)27(34-29(31)33-26)36-15-21-12-10-9-11-13-21/h9-13,17-20,22-24H,14-16H2,1-8H3,(H2,31,33,34)/t22?,23-,24-/m1/s1
• InChIKey: JDXBCEWMDJONPM-HEYJASKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(6aR,8R)-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(benzyloxy)-8-bromo-9H-purin-2-amine
• IUPAC Traditional name: 9-[(6aR,8R)-2,2,4,4-tetraisopropyl-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(benzyloxy)-8-bromopurin-2-amine
• Synonyms: 8-Bromo-2'-deoxy-6-O-(phenylmethyl)-3',5'-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]guanosine; O6-Benzyl-8-bromo-N9-[3',5'-O-(1,1,3,3-tetrakis(isopropyl)-1,3-disiloxanediyl)-β-D-2'-deoxyribofuranosyl]guanine

Database IDs

• CAS Number: 328394-26-9
• PubChem SID: 162255590
• PubChem CID: 46783678

CALCULATED PROPERTIES

• Acid pKa: 16.048325
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 7.3665
• LogD (pH = 7.4): 7.3665
• Log P: 7.3665
• Molar Refractivity: 159.0413 cm^3
• Polarizability: 66.853165 Å^3
• Polar Surface Area: 115.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 125-127°C