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]-2-amino-8-bromo-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 163064
• Molecular Formular: C22H38BrN5O5Si2
• Molecular Mass: 588.64262
• Monoisotopic Mass: 587.15948441
• SMILES: [nH]1c(nc2c(c1=O)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)N
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n([C@@H]1O[C@@H]3[C@@H](C1)O[Si](O[Si](OC3)(C(C)C)C(C)C)(C(C)C)C(C)C)c(n2)Br
• InChI: InChI=1S/C22H38BrN5O5Si2/c1-11(2)34(12(3)4)30-10-16-15(32-35(33-34,13(5)6)14(7)8)9-17(31-16)28-19-18(25-21(28)23)20(29)27-22(24)26-19/h11-17H,9-10H2,1-8H3,(H3,24,26,27,29)/t15-,16-,17-/m1/s1
• InChIKey: QEQSNZJZJYDKPZ-BRWVUGGUSA-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]-2-amino-8-bromo-6,9-dihydro-1H-purin-6-one
• 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]-2-amino-8-bromo-1H-purin-6-one
• Synonyms: 8-Bromo-N9-[3',5'-O-(1,1,3,3-tetrakis(isopropyl)-1,3-disiloxanediyl)-β-D-2'-deoxyribofuranosyl]guanine

Database IDs

• CAS Number: 769141-88-0
• PubChem SID: 162257199
• PubChem CID: 71314287

CALCULATED PROPERTIES

• Acid pKa: 10.1169615
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.144181
• LogD (pH = 7.4): 4.143428
• Log P: 4.1442
• Molar Refractivity: 129.445 cm^3
• Polarizability: 54.532482 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 194-197°C