tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium

C45H78N2O6PSSi+ — CID 160838696

IUPACtributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O[C@@H]1C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CC)Sc1ccccc1
InChIInChI=1S/C45H77N2O6PSSi/c1-12-16-30-54(31-17-13-2,32-18-14-3)33-22-27-45(11,55-37-23-20-19-21-24-37)28-25-40(49)52-41-38(15-4)51-43(47-29-26-39(48)46-44(47)50)42(41)53-56(34(5)6,35(7)8)36(9)10/h19-21,23-24,26,29,34-36,38,41-43H,12-18,22,25,27-28,30-33H2,1-11H3/p+1/t38-,41+,42?,43-,45?/m1/s1
InChIKeyNVHRIAMOIQDXAH-RLZMOYLNSA-O
MW834.25 g/mol
LogP11.85
Rot. Bonds26

About tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium

tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium (PubChem CID 160838696) has the molecular formula C45H78N2O6PSSi+ and a molecular weight of 834.25 g/mol. Its IUPAC name is tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium.

Molecular Properties

Compound Nametributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium
PubChem CID160838696
Molecular FormulaC45H78N2O6PSSi+
Molecular Weight834.25 g/mol
Exact Mass833.51
IUPAC Nametributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O[C@@H]1C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CC)Sc1ccccc1
InChIInChI=1S/C45H77N2O6PSSi/c1-12-16-30-54(31-17-13-2,32-18-14-3)33-22-27-45(11,55-37-23-20-19-21-24-37)28-25-40(49)52-41-38(15-4)51-43(47-29-26-39(48)46-44(47)50)42(41)53-56(34(5)6,35(7)8)36(9)10/h19-21,23-24,26,29,34-36,38,41-43H,12-18,22,25,27-28,30-33H2,1-11H3/p+1/t38-,41+,42?,43-,45?/m1/s1
InChIKeyNVHRIAMOIQDXAH-RLZMOYLNSA-O
XLogP11.85
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.25
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium with MolForge

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Related Compounds

diiodovanadium;methane;tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4,7-dioxoheptyl]phosphanium;bis(tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium);tribromide
CID 160838694
1-[(2R,4S,5R)-5-ethyl-4-hydroxy-3-tri(propan-2-yl)silyloxyoxolan-2-yl]pyrimidine-2,4-dione;tributyl-[3-[3-[2-(2-carboxyethyl)-1,3-dioxolan-2-yl]propanoylamino]propyl]phosphanium;tributyl-[3-[3-[2-[3-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-3-oxopropyl]-1,3-dioxolan-2-yl]propanoylamino]propyl]phosphanium;dibromide
CID 157254966
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate
CID 90393372
potassium;hydride;potassiopotassium;tributyl-[3-[3-[2-[3-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-3-oxopropyl]-1,3-dioxolan-2-yl]propanoylamino]propyl]phosphanium;tributyl-[3-[[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4,7-dioxoheptanoyl]amino]propyl]phosphanium;dibromide
CID 159314060
tributyl-[3-[2-[3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-3-oxopropylidene]-5-oxopyrrolidin-1-yl]propyl]phosphanium
CID 159699324
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535240
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902

Frequently Asked Questions

What is the IUPAC name of tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium?
The IUPAC name of tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium (CID 160838696) is tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium.
What is the SMILES notation for tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium?
The canonical SMILES for tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium is CCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O[C@@H]1C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CC)Sc1ccccc1.
What is the InChIKey of tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium?
The InChIKey is NVHRIAMOIQDXAH-RLZMOYLNSA-O. The full InChI is InChI=1S/C45H77N2O6PSSi/c1-12-16-30-54(31-17-13-2,32-18-14-3)33-22-27-45(11,55-37-23-20-19-21-24-37)28-25-40(49)52-41-38(15-4)51-43(47-29-26-39(48)46-44(47)50)42(41)53-56(34(5)6,35(7)8)36(9)10/h19-21,23-24,26,29,34-36,38,41-43H,12-18,22,25,27-28,30-33H2,1-11H3/p+1/t38-,41+,42?,43-,45?/m1/s1.
What are the key properties of tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium?
tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium has a molecular weight of 834.25 g/mol, XLogP of 11.85, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium is sourced from PubChem (CID 160838696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).