2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C57H75N7O12SSi2 — CID 11115835

IUPAC2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)N[C@H](C(=O)OCCc5ccc([N+](=O)[O-])cc5)[C@@H](C)O[Si](C)(C)C(C)(C)C)nc(SC)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H75N7O12SSi2/c1-36(75-78(11,12)55(2,3)4)45(52(66)72-33-32-37-20-26-41(27-21-37)64(68)69)59-53(67)60-49-46-50(62-54(61-49)77-10)63(35-58-46)51-48(76-79(13,14)56(5,6)7)47(65)44(74-51)34-73-57(38-18-16-15-17-19-38,39-22-28-42(70-8)29-23-39)40-24-30-43(71-9)31-25-40/h15-31,35-36,44-45,47-48,51,65H,32-34H2,1-14H3,(H2,59,60,61,62,67)/t36-,44-,45+,47-,48-,51-/m1/s1
InChIKeyJVZIFVABOJZYRG-IEHNQCDTSA-N
MW1138.50 g/mol
LogP10.82
Rot. Bonds22

About 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 11115835) has the molecular formula C57H75N7O12SSi2 and a molecular weight of 1138.50 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID11115835
Molecular FormulaC57H75N7O12SSi2
Molecular Weight1138.50 g/mol
Exact Mass1137.47
IUPAC Name2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)N[C@H](C(=O)OCCc5ccc([N+](=O)[O-])cc5)[C@@H](C)O[Si](C)(C)C(C)(C)C)nc(SC)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H75N7O12SSi2/c1-36(75-78(11,12)55(2,3)4)45(52(66)72-33-32-37-20-26-41(27-21-37)64(68)69)59-53(67)60-49-46-50(62-54(61-49)77-10)63(35-58-46)51-48(76-79(13,14)56(5,6)7)47(65)44(74-51)34-73-57(38-18-16-15-17-19-38,39-22-28-42(70-8)29-23-39)40-24-30-43(71-9)31-25-40/h15-31,35-36,44-45,47-48,51,65H,32-34H2,1-14H3,(H2,59,60,61,62,67)/t36-,44-,45+,47-,48-,51-/m1/s1
InChIKeyJVZIFVABOJZYRG-IEHNQCDTSA-N
XLogP10.82
TPSA229.78 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.50
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate with MolForge

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Related Compounds

6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid
CID 23257066
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
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
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 90471065
N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
CID 162345886
7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 136691187
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 11320559
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 11115835) is 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)N[C@H](C(=O)OCCc5ccc([N+](=O)[O-])cc5)[C@@H](C)O[Si](C)(C)C(C)(C)C)nc(SC)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is JVZIFVABOJZYRG-IEHNQCDTSA-N. The full InChI is InChI=1S/C57H75N7O12SSi2/c1-36(75-78(11,12)55(2,3)4)45(52(66)72-33-32-37-20-26-41(27-21-37)64(68)69)59-53(67)60-49-46-50(62-54(61-49)77-10)63(35-58-46)51-48(76-79(13,14)56(5,6)7)47(65)44(74-51)34-73-57(38-18-16-15-17-19-38,39-22-28-42(70-8)29-23-39)40-24-30-43(71-9)31-25-40/h15-31,35-36,44-45,47-48,51,65H,32-34H2,1-14H3,(H2,59,60,61,62,67)/t36-,44-,45+,47-,48-,51-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 1138.50 g/mol, XLogP of 10.82, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl (2S,3R)-2-[[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 11115835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).