6-(benzyloxy)-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-N-{3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-yl}-9H-purine-2,8-diamine

• ChemBase ID: 167002
• Molecular Formular: C40H56N10O4Si2
• Molecular Mass: 797.10824
• Monoisotopic Mass: 796.40245339
• SMILES: n1c(nc2c(c1OCc1ccccc1)nc(n2[C@H]1C[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)Nc1nc2c3c(ccc2n1C)ncc(n3)C)N
• Canonical SMILES: Nc1nc(OCc2ccccc2)c2c(n1)n([C@H]1C[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)c(n2)Nc1nc2c(n1C)ccc1c2nc(C)cn1
• InChI: InChI=1S/C40H56N10O4Si2/c1-24-21-42-26-18-19-27-32(31(26)43-24)44-37(49(27)8)48-38-45-33-34(46-36(41)47-35(33)51-22-25-16-14-13-15-17-25)50(38)30-20-28(54-56(11,12)40(5,6)7)29(53-30)23-52-55(9,10)39(2,3)4/h13-19,21,28-30H,20,22-23H2,1-12H3,(H2,41,46,47)(H,44,45,48)/t28-,29+,30+/m0/s1
• InChIKey: MCJCKSMTQLIMSJ-FRXPANAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-N-{3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-yl}-9H-purine-2,8-diamine
• IUPAC Traditional name: 6-(benzyloxy)-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-N-{3,8-dimethylimidazo[4,5-f]quinoxalin-2-yl}purine-2,8-diamine
• Synonyms: 2'-Deoxy-3',5'-bis-O-[(1,1-dimethylethyl)dimethylsilyl]-8-[(3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-yl)amino]-6-O-(phenylmethyl)-guanosine; 3',5'-Di-O-tert-butyldimethylsilyl-2'-deoxy-8-[(3-methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-yl)amino]-6-O-benzyl-guanosine

Database IDs

• CAS Number: 896719-54-3
• PubChem SID: 162261135
• PubChem CID: 71315951

CALCULATED PROPERTIES

• Acid pKa: 14.824005
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 8.391336
• LogD (pH = 7.4): 8.391992
• Log P: 8.392
• Molar Refractivity: 209.6268 cm^3
• Polarizability: 88.27385 Å^3
• Polar Surface Area: 162.17 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D429415

Used in the preparation of 2'-Deoxyguanosine-C8 adducts.