[(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide

C69H85F3N10O12SSi2 — CID 158800487

IUPAC[(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OCc1ccccc1.CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OS(=O)(=O)C(F)(F)F)C1OCc1ccccc1
InChIInChI=1S/C35H42F3N5O7SSi.C34H43N5O5Si/c1-7-34(33(18-19-33)50-52(5,6)32(2,3)4)27(47-20-23-14-10-8-11-15-23)26(49-51(45,46)35(36,37)38)31(48-34)43-22-41-25-28(39-21-40-29(25)43)42-30(44)24-16-12-9-13-17-24;1-7-34(33(18-19-33)44-45(5,6)32(2,3)4)27(42-20-23-14-10-8-11-15-23)26(40)31(43-34)39-22-37-25-28(35-21-36-29(25)39)38-30(41)24-16-12-9-13-17-24/h8-17,21-22,26-27,31H,7,18-20H2,1-6H3,(H,39,40,42,44);8-17,21-22,26-27,31,40H,7,18-20H2,1-6H3,(H,35,36,38,41)/t2*26?,27?,31-,34-/m11/s1
InChIKeyITKPKQCVPYWMCX-VISBEHSGSA-N
MW1391.73 g/mol
LogP13.39
Rot. Bonds22

About [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide

[(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158800487) has the molecular formula C69H85F3N10O12SSi2 and a molecular weight of 1391.73 g/mol. Its IUPAC name is [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name[(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID158800487
Molecular FormulaC69H85F3N10O12SSi2
Molecular Weight1391.73 g/mol
Exact Mass1390.56
IUPAC Name[(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OCc1ccccc1.CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OS(=O)(=O)C(F)(F)F)C1OCc1ccccc1
InChIInChI=1S/C35H42F3N5O7SSi.C34H43N5O5Si/c1-7-34(33(18-19-33)50-52(5,6)32(2,3)4)27(47-20-23-14-10-8-11-15-23)26(49-51(45,46)35(36,37)38)31(48-34)43-22-41-25-28(39-21-40-29(25)43)42-30(44)24-16-12-9-13-17-24;1-7-34(33(18-19-33)44-45(5,6)32(2,3)4)27(42-20-23-14-10-8-11-15-23)26(40)31(43-34)39-22-37-25-28(35-21-36-29(25)39)38-30(41)24-16-12-9-13-17-24/h8-17,21-22,26-27,31H,7,18-20H2,1-6H3,(H,39,40,42,44);8-17,21-22,26-27,31,40H,7,18-20H2,1-6H3,(H,35,36,38,41)/t2*26?,27?,31-,34-/m11/s1
InChIKeyITKPKQCVPYWMCX-VISBEHSGSA-N
XLogP13.39
TPSA264.38 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.73
LogP ≤ 513.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 56661911
[(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
9-(3-O-benzyl-5-O-(methanesulfonyl)-4-C-[[(methanesulfonyl)oxy]methyl]-2-O-trifluormethanesulfonyl-alpha-L-threo-pentofuranosyl)-6-N-benzoyladenine
CID 50901692
9-(3-O-Benzyl-5-O-methanesulfonyl-4-C-(methanesulfonyloxymethyl)-2-O-trifluoromethanesulfonyl-beta-D-erythro-pentofuranosyl)-6-N-benzoyladenine
CID 86590826
N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide
CID 87990654
[(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
[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 118294243
[(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
(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
[(2R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 157634324
(2R,3R,4R,5R)-5-[6-amino-2-(2,2,3,3-tetrafluorocyclobutyl)oxypurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
CID 157947782
[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-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,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 158105140

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide (CID 158800487) is [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide is CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OCc1ccccc1.CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OS(=O)(=O)C(F)(F)F)C1OCc1ccccc1.
What is the InChIKey of [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is ITKPKQCVPYWMCX-VISBEHSGSA-N. The full InChI is InChI=1S/C35H42F3N5O7SSi.C34H43N5O5Si/c1-7-34(33(18-19-33)50-52(5,6)32(2,3)4)27(47-20-23-14-10-8-11-15-23)26(49-51(45,46)35(36,37)38)31(48-34)43-22-41-25-28(39-21-40-29(25)43)42-30(44)24-16-12-9-13-17-24;1-7-34(33(18-19-33)44-45(5,6)32(2,3)4)27(42-20-23-14-10-8-11-15-23)26(40)31(43-34)39-22-37-25-28(35-21-36-29(25)39)38-30(41)24-16-12-9-13-17-24/h8-17,21-22,26-27,31H,7,18-20H2,1-6H3,(H,39,40,42,44);8-17,21-22,26-27,31,40H,7,18-20H2,1-6H3,(H,35,36,38,41)/t2*26?,27?,31-,34-/m11/s1.
What are the key properties of [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide?
[(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1391.73 g/mol, XLogP of 13.39, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(6-benzamidopurin-9-yl)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158800487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).