1-[(6aR,8R,9aS)-9-[(phenoxymethanethioyl)oxy]-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: 161539
• Molecular Formular: C38H49N5O7SSi2
• Molecular Mass: 776.06096
• Monoisotopic Mass: 775.289123
• 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)OC(=S)Oc2ccccc2)cnc2c1n1c(nc2OCc2ccccc2)ncc1
• Canonical SMILES: S=C(OC1[C@H]2O[Si](O[Si](OC[C@H]2O[C@H]1n1cnc2c1n1ccnc1nc2OCc1ccccc1)(C(C)C)C(C)C)(C(C)C)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C38H49N5O7SSi2/c1-24(2)52(25(3)4)45-22-30-32(49-53(50-52,26(5)6)27(7)8)33(48-38(51)46-29-17-13-10-14-18-29)36(47-30)43-23-40-31-34(44-21-28-15-11-9-12-16-28)41-37-39-19-20-42(37)35(31)43/h9-20,23-27,30,32-33,36H,21-22H2,1-8H3/t30-,32+,33?,36-/m1/s1
• InChIKey: QUXFYGIIXJYECI-YQSGVJEUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148437-93-8
• PubChem SID: 162255674
• PubChem CID: 71313818

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 8.640495
• LogD (pH = 7.4): 8.642277
• Log P: 8.6423
• Molar Refractivity: 197.957 cm^3
• Polarizability: 82.9389 Å^3
• Polar Surface Area: 112.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B276525

Protected Guanosine derivative.