N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide

C56H60FN10O12PSSi — CID 142462094

IUPACN-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n5ccnc5[nH]c43)[C@@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H60FN10O12PSSi/c1-55(2,3)82(6,7)79-46-40(77-53(44(46)68)66-31-61-42-47(59-30-60-48(42)66)63-50(69)33-14-10-8-11-15-33)29-75-80(71,81)78-45-39(76-52(41(45)57)67-32-62-43-49(67)64-54-58-26-27-65(54)51(43)70)28-74-56(34-16-12-9-13-17-34,35-18-22-37(72-4)23-19-35)36-20-24-38(73-5)25-21-36/h8-27,30-32,39-41,44-46,52-53,68H,28-29H2,1-7H3,(H,58,64)(H,71,81)(H,59,60,63,69)/t39-,40-,41+,44-,45-,46-,52-,53-,80?/m1/s1
InChIKeyFEWSDZXKFWNCSE-KBJFHIQBSA-N
MW1175.28 g/mol
LogP7.99
Rot. Bonds19

About N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 142462094) has the molecular formula C56H60FN10O12PSSi and a molecular weight of 1175.28 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID142462094
Molecular FormulaC56H60FN10O12PSSi
Molecular Weight1175.28 g/mol
Exact Mass1174.36
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n5ccnc5[nH]c43)[C@@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H60FN10O12PSSi/c1-55(2,3)82(6,7)79-46-40(77-53(44(46)68)66-31-61-42-47(59-30-60-48(42)66)63-50(69)33-14-10-8-11-15-33)29-75-80(71,81)78-45-39(76-52(41(45)57)67-32-62-43-49(67)64-54-58-26-27-65(54)51(43)70)28-74-56(34-16-12-9-13-17-34,35-18-22-37(72-4)23-19-35)36-20-24-38(73-5)25-21-36/h8-27,30-32,39-41,44-46,52-53,68H,28-29H2,1-7H3,(H,58,64)(H,71,81)(H,59,60,63,69)/t39-,40-,41+,44-,45-,46-,52-,53-,80?/m1/s1
InChIKeyFEWSDZXKFWNCSE-KBJFHIQBSA-N
XLogP7.99
TPSA254.98 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.28
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 142462094) is N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n5ccnc5[nH]c43)[C@@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is FEWSDZXKFWNCSE-KBJFHIQBSA-N. The full InChI is InChI=1S/C56H60FN10O12PSSi/c1-55(2,3)82(6,7)79-46-40(77-53(44(46)68)66-31-61-42-47(59-30-60-48(42)66)63-50(69)33-14-10-8-11-15-33)29-75-80(71,81)78-45-39(76-52(41(45)57)67-32-62-43-49(67)64-54-58-26-27-65(54)51(43)70)28-74-56(34-16-12-9-13-17-34,35-18-22-37(72-4)23-19-35)36-20-24-38(73-5)25-21-36/h8-27,30-32,39-41,44-46,52-53,68H,28-29H2,1-7H3,(H,58,64)(H,71,81)(H,59,60,63,69)/t39-,40-,41+,44-,45-,46-,52-,53-,80?/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1175.28 g/mol, XLogP of 7.99, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 142462094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).