9-[(6aR,8R,9aR)-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-2-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-9H-purine

• ChemBase ID: 178460
• Molecular Formular: C35H58BrN5O5Si4
• Molecular Mass: 821.11152
• Monoisotopic Mass: 819.26983811
• SMILES: n1c(nc2c(c1OCc1ccccc1)nc(n2[C@H]1C[C@@H]2[C@@H](O1)CO[Si](O[Si](O2)(C(C)C)C(C)C)(C(C)C)C(C)C)Br)N1[Si](CC[Si]1(C)C)(C)C
• Canonical SMILES: CC([Si]1(O[C@@H]2C[C@@H](O[C@H]2CO[Si](O1)(C(C)C)C(C)C)n1c(Br)nc2c1nc(nc2OCc1ccccc1)N1[Si](C)(C)CC[Si]1(C)C)C(C)C)C
• InChI: InChI=1S/C35H58BrN5O5Si4/c1-23(2)49(24(3)4)43-22-29-28(45-50(46-49,25(5)6)26(7)8)20-30(44-29)40-32-31(37-34(40)36)33(42-21-27-16-14-13-15-17-27)39-35(38-32)41-47(9,10)18-19-48(41,11)12/h13-17,23-26,28-30H,18-22H2,1-12H3/t28-,29-,30-/m1/s1
• InChIKey: JLNLIOWGBNVDRZ-IDZRBWSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(6aR,8R,9aR)-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-2-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-9H-purine
• IUPAC Traditional name: 9-[(6aR,8R,9aR)-2,2,4,4-tetraisopropyl-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(benzyloxy)-8-bromo-2-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)purine
• Synonyms: 8-Bromo-2'-deoxy-6-O-(phenylmethyl)-3',5'-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]-2-(2,2,5,5-tetramethyl-1-aza-2,5-disilacyclopent-1-yl)inosine; N2-(1,1,4,4-Tetramethyldisilylazacyclopentanyl)-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: 328394-28-1
• PubChem SID: 164234370
• PubChem CID: 45040506

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 9.964499
• LogD (pH = 7.4): 9.9645
• Log P: 9.9645
• Molar Refractivity: 190.6524 cm^3
• Polarizability: 83.00893 Å^3
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 93-95°C