[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate

C45H48F3N5O9SSi — CID 24773234

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H48F3N5O9SSi/c1-43(2,3)64(6,7)62-38-37(61-63(55,56)45(46,47)48)35(60-42(38)53-28-51-36-39(49-27-50-40(36)53)52-41(54)29-14-10-8-11-15-29)26-59-44(30-16-12-9-13-17-30,31-18-22-33(57-4)23-19-31)32-20-24-34(58-5)25-21-32/h8-25,27-28,35,37-38,42H,26H2,1-7H3,(H,49,50,52,54)/t35-,37-,38-,42-/m1/s1
InChIKeyZZFXZMOTURSJGY-GNECSJIWSA-N
MW920.05 g/mol
LogP8.63
Rot. Bonds15

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 24773234) has the molecular formula C45H48F3N5O9SSi and a molecular weight of 920.05 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID24773234
Molecular FormulaC45H48F3N5O9SSi
Molecular Weight920.05 g/mol
Exact Mass919.29
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H48F3N5O9SSi/c1-43(2,3)64(6,7)62-38-37(61-63(55,56)45(46,47)48)35(60-42(38)53-28-51-36-39(49-27-50-40(36)53)52-41(54)29-14-10-8-11-15-29)26-59-44(30-16-12-9-13-17-30,31-18-22-33(57-4)23-19-31)32-20-24-34(58-5)25-21-32/h8-25,27-28,35,37-38,42H,26H2,1-7H3,(H,49,50,52,54)/t35-,37-,38-,42-/m1/s1
InChIKeyZZFXZMOTURSJGY-GNECSJIWSA-N
XLogP8.63
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.05
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate (CID 24773234) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is ZZFXZMOTURSJGY-GNECSJIWSA-N. The full InChI is InChI=1S/C45H48F3N5O9SSi/c1-43(2,3)64(6,7)62-38-37(61-63(55,56)45(46,47)48)35(60-42(38)53-28-51-36-39(49-27-50-40(36)53)52-41(54)29-14-10-8-11-15-29)26-59-44(30-16-12-9-13-17-30,31-18-22-33(57-4)23-19-31)32-20-24-34(58-5)25-21-32/h8-25,27-28,35,37-38,42H,26H2,1-7H3,(H,49,50,52,54)/t35-,37-,38-,42-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 920.05 g/mol, XLogP of 8.63, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 24773234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).