1-[(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]-4-(benzyloxy)-1H-imidazo[2,1-b]purine

• ChemBase ID: 161538
• Molecular Formular: C31H45N5O5Si2
• Molecular Mass: 623.8905
• Monoisotopic Mass: 623.29592263
• SMILES: n1([C@H]2C[C@@H]3[C@H](O2)CO[Si](O[Si](O3)(C(C)C)C(C)C)(C(C)C)C(C)C)cnc2c1n1c(nc2OCc2ccccc2)ncc1
• Canonical SMILES: CC([Si]1(O[C@@H]2C[C@@H](O[C@@H]2CO[Si](O1)(C(C)C)C(C)C)n1cnc2c1n1ccnc1nc2OCc1ccccc1)C(C)C)C
• InChI: InChI=1S/C31H45N5O5Si2/c1-20(2)42(21(3)4)38-18-26-25(40-43(41-42,22(5)6)23(7)8)16-27(39-26)36-19-33-28-29(37-17-24-12-10-9-11-13-24)34-31-32-14-15-35(31)30(28)36/h9-15,19-23,25-27H,16-18H2,1-8H3/t25-,26-,27-/m1/s1
• InChIKey: BLDLNBNHGVBWLB-ZONZVBGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(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]-4-(benzyloxy)-1H-imidazo[2,1-b]purine
• IUPAC Traditional name: 1-[(6aR,8R,9aR)-2,2,4,4-tetraisopropyl-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-(benzyloxy)imidazo[2,1-b]purine
• Synonyms: 1-[2-Deoxy-3,5-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]-β-D-erythro-pentofuranosyl]-4-(phenylmethoxy)-1H-imidazo[2,1-b]purine; O6-Benzyl-N2,3-etheno-2'-deoxy-3',5'-O-[tetrakis(isopropyl)-1,3-disiloxanediyl] Guanosine

Database IDs

• CAS Number: 148437-94-9
• PubChem SID: 162255673
• PubChem CID: 71313817

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.084784
• LogD (pH = 7.4): 6.086577
• Log P: 6.0866
• Molar Refractivity: 157.9027 cm^3
• Polarizability: 66.67393 Å^3
• Polar Surface Area: 94.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Foam

DETAILS

Toronto Research Chemicals - B276520

Protected Guanosine derivative.