[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C83H94F3N15O20S3Si — CID 90711269

IUPAC[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1C.CC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CC[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C38H43N5O5Si.C23H27N5O7S.C22H24F3N5O8S2/c1-7-38(23-46-49(37(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30)26(2)32(47-27(3)44)36(48-38)43-25-41-31-33(39-24-40-34(31)43)42-35(45)28-17-11-8-12-18-28;1-5-23(11-33-36(4,31)32)14(2)18(34-15(3)29)22(35-23)28-13-26-17-19(24-12-25-20(17)28)27-21(30)16-9-7-6-8-10-16;1-4-21(10-36-39(3,32)33)13(2)16(38-40(34,35)22(23,24)25)20(37-21)30-12-28-15-17(26-11-27-18(15)30)29-19(31)14-8-6-5-7-9-14/h8-22,24-26,32,36H,7,23H2,1-6H3,(H,39,40,42,45);6-10,12-14,18,22H,5,11H2,1-4H3,(H,24,25,27,30);5-9,11-13,16,20H,4,10H2,1-3H3,(H,26,27,29,31)/t26-,32-,36+,38-;14-,18-,22+,23-;13-,16-,20+,21-/m000/s1
InChIKeyLVTCBXURNCAVSP-XBJNAQCESA-N
MW1803.03 g/mol
LogP10.80
Rot. Bonds27

About [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 90711269) has the molecular formula C83H94F3N15O20S3Si and a molecular weight of 1803.03 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID90711269
Molecular FormulaC83H94F3N15O20S3Si
Molecular Weight1803.03 g/mol
Exact Mass1801.57
IUPAC Name[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1C.CC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CC[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C38H43N5O5Si.C23H27N5O7S.C22H24F3N5O8S2/c1-7-38(23-46-49(37(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30)26(2)32(47-27(3)44)36(48-38)43-25-41-31-33(39-24-40-34(31)43)42-35(45)28-17-11-8-12-18-28;1-5-23(11-33-36(4,31)32)14(2)18(34-15(3)29)22(35-23)28-13-26-17-19(24-12-25-20(17)28)27-21(30)16-9-7-6-8-10-16;1-4-21(10-36-39(3,32)33)13(2)16(38-40(34,35)22(23,24)25)20(37-21)30-12-28-15-17(26-11-27-18(15)30)29-19(31)14-8-6-5-7-9-14/h8-22,24-26,32,36H,7,23H2,1-6H3,(H,39,40,42,45);6-10,12-14,18,22H,5,11H2,1-4H3,(H,24,25,27,30);5-9,11-13,16,20H,4,10H2,1-3H3,(H,26,27,29,31)/t26-,32-,36+,38-;14-,18-,22+,23-;13-,16-,20+,21-/m000/s1
InChIKeyLVTCBXURNCAVSP-XBJNAQCESA-N
XLogP10.80
TPSA437.73 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.03
LogP ≤ 510.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

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'}

Analyze [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 59509619
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 59509704
9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate
CID 91124995
N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4lambda5,13lambda5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide
CID 139436876
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 140800800
N-[9-[(1R,6R,8R,9R,10R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 147249886
tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 155613870
tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 155613906
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate;[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4R,5R)-2-[6-(dibenzoylamino)-2-nitropurin-9-yl]-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3S,4R,5R)-2-[6-(dibenzoylamino)purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] benzoate
CID 157339405
[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl acetate;[(2R,3S,5R)-3-acetyloxy-5-(6-benzamido-8-bromopurin-9-yl)-4-(trifluoromethoxy)oxolan-2-yl]methyl acetate
CID 157490939
[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate;9-[(1R,3R,4R,7S)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 157551029
(1R,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol;[(2R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;9-[(1R,3R,7R)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]purin-6-amine;N-[9-[(1R,3R,7R)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]purin-6-yl]benzamide;N-[9-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]purin-6-yl]benzamide
CID 157634323

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 90711269) is [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is CC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1C.CC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CC[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is LVTCBXURNCAVSP-XBJNAQCESA-N. The full InChI is InChI=1S/C38H43N5O5Si.C23H27N5O7S.C22H24F3N5O8S2/c1-7-38(23-46-49(37(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30)26(2)32(47-27(3)44)36(48-38)43-25-41-31-33(39-24-40-34(31)43)42-35(45)28-17-11-8-12-18-28;1-5-23(11-33-36(4,31)32)14(2)18(34-15(3)29)22(35-23)28-13-26-17-19(24-12-25-20(17)28)27-21(30)16-9-7-6-8-10-16;1-4-21(10-36-39(3,32)33)13(2)16(38-40(34,35)22(23,24)25)20(37-21)30-12-28-15-17(26-11-27-18(15)30)29-19(31)14-8-6-5-7-9-14/h8-22,24-26,32,36H,7,23H2,1-6H3,(H,39,40,42,45);6-10,12-14,18,22H,5,11H2,1-4H3,(H,24,25,27,30);5-9,11-13,16,20H,4,10H2,1-3H3,(H,26,27,29,31)/t26-,32-,36+,38-;14-,18-,22+,23-;13-,16-,20+,21-/m000/s1.
What are the key properties of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 1803.03 g/mol, XLogP of 10.80, 27 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90711269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).