[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C58H56ClN6O14PS — CID 11136971

IUPAC[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P@](=S)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccccc2)Oc2ccccc2Cl)(c2ccc(OC)cc2)c2cccc(Cn3ccnc3)c2)cc1
InChIInChI=1S/C58H56ClN6O14PS/c1-36-30-64(56(69)61-53(36)66)51-28-47(77-55(68)39-12-6-5-7-13-39)50(76-51)34-74-80(81,78-46-16-9-8-15-45(46)59)79-48-29-52(65-31-37(2)54(67)62-57(65)70)75-49(48)33-73-58(40-17-21-43(71-3)22-18-40,41-19-23-44(72-4)24-20-41)42-14-10-11-38(27-42)32-63-26-25-60-35-63/h5-27,30-31,35,47-52H,28-29,32-34H2,1-4H3,(H,61,66,69)(H,62,67,70)/t47-,48-,49+,50+,51+,52+,80-/m0/s1
InChIKeyXTTDCGJYJIEHPV-TUKPMNBWSA-N
MW1159.61 g/mol
LogP8.13
Rot. Bonds21

About [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 11136971) has the molecular formula C58H56ClN6O14PS and a molecular weight of 1159.61 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID11136971
Molecular FormulaC58H56ClN6O14PS
Molecular Weight1159.61 g/mol
Exact Mass1158.30
IUPAC Name[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P@](=S)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccccc2)Oc2ccccc2Cl)(c2ccc(OC)cc2)c2cccc(Cn3ccnc3)c2)cc1
InChIInChI=1S/C58H56ClN6O14PS/c1-36-30-64(56(69)61-53(36)66)51-28-47(77-55(68)39-12-6-5-7-13-39)50(76-51)34-74-80(81,78-46-16-9-8-15-45(46)59)79-48-29-52(65-31-37(2)54(67)62-57(65)70)75-49(48)33-73-58(40-17-21-43(71-3)22-18-40,41-19-23-44(72-4)24-20-41)42-14-10-11-38(27-42)32-63-26-25-60-35-63/h5-27,30-31,35,47-52H,28-29,32-34H2,1-4H3,(H,61,66,69)(H,62,67,70)/t47-,48-,49+,50+,51+,52+,80-/m0/s1
InChIKeyXTTDCGJYJIEHPV-TUKPMNBWSA-N
XLogP8.13
TPSA227.68 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.61
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-[(2-chlorophenoxy)-hydroxyphosphinothioyl]oxy-5-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10898145
[(2R,3S,5R)-3-benzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylidenephosphanium
CID 14311038
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
CID 102304763
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
[(2R,3S,5R)-3-benzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 57043764
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10975060
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methoxyphosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11803975
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (3,4-dichlorophenyl) hydrogen phosphate
CID 11768100
3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide
CID 11115100
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101452171
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101476967

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 11136971) is [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P@](=S)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccccc2)Oc2ccccc2Cl)(c2ccc(OC)cc2)c2cccc(Cn3ccnc3)c2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is XTTDCGJYJIEHPV-TUKPMNBWSA-N. The full InChI is InChI=1S/C58H56ClN6O14PS/c1-36-30-64(56(69)61-53(36)66)51-28-47(77-55(68)39-12-6-5-7-13-39)50(76-51)34-74-80(81,78-46-16-9-8-15-45(46)59)79-48-29-52(65-31-37(2)54(67)62-57(65)70)75-49(48)33-73-58(40-17-21-43(71-3)22-18-40,41-19-23-44(72-4)24-20-41)42-14-10-11-38(27-42)32-63-26-25-60-35-63/h5-27,30-31,35,47-52H,28-29,32-34H2,1-4H3,(H,61,66,69)(H,62,67,70)/t47-,48-,49+,50+,51+,52+,80-/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 1159.61 g/mol, XLogP of 8.13, 21 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 11136971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).