[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate

C52H48F3N5O10 — CID 135507738

IUPAC[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(C(OCC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@@H]2COC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H48F3N5O10/c1-31(2)45(61)58-50-57-44-42(46(62)59-50)56-30-60(44)47-43(70-49(64)33-14-11-17-37(28-33)52(53,54)55)40(29-67-48(63)32-12-7-5-8-13-32)41(69-47)26-27-68-51(34-15-9-6-10-16-34,35-18-22-38(65-3)23-19-35)36-20-24-39(66-4)25-21-36/h5-25,28,30-31,40-41,43,47H,26-27,29H2,1-4H3,(H2,57,58,59,61,62)/t40-,41-,43-,47-/m1/s1
InChIKeyLUSFDLSOJOWTEG-FRRHCMBQSA-N
MW959.98 g/mol
LogP8.75
Rot. Bonds17

About [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate

[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate (PubChem CID 135507738) has the molecular formula C52H48F3N5O10 and a molecular weight of 959.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate
PubChem CID135507738
Molecular FormulaC52H48F3N5O10
Molecular Weight959.98 g/mol
Exact Mass959.34
IUPAC Name[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(C(OCC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@@H]2COC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H48F3N5O10/c1-31(2)45(61)58-50-57-44-42(46(62)59-50)56-30-60(44)47-43(70-49(64)33-14-11-17-37(28-33)52(53,54)55)40(29-67-48(63)32-12-7-5-8-13-32)41(69-47)26-27-68-51(34-15-9-6-10-16-34,35-18-22-38(65-3)23-19-35)36-20-24-39(66-4)25-21-36/h5-25,28,30-31,40-41,43,47H,26-27,29H2,1-4H3,(H2,57,58,59,61,62)/t40-,41-,43-,47-/m1/s1
InChIKeyLUSFDLSOJOWTEG-FRRHCMBQSA-N
XLogP8.75
TPSA182.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.98
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870
N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153293727
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135480468
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102569
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167279588
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136632280
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170318632
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162740154

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate (CID 135507738) is [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate is COc1ccc(C(OCC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@@H]2COC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is LUSFDLSOJOWTEG-FRRHCMBQSA-N. The full InChI is InChI=1S/C52H48F3N5O10/c1-31(2)45(61)58-50-57-44-42(46(62)59-50)56-30-60(44)47-43(70-49(64)33-14-11-17-37(28-33)52(53,54)55)40(29-67-48(63)32-12-7-5-8-13-32)41(69-47)26-27-68-51(34-15-9-6-10-16-34,35-18-22-38(65-3)23-19-35)36-20-24-39(66-4)25-21-36/h5-25,28,30-31,40-41,43,47H,26-27,29H2,1-4H3,(H2,57,58,59,61,62)/t40-,41-,43-,47-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate?
[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 959.98 g/mol, XLogP of 8.75, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 135507738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).