1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C54H67N4O10PSSi2 — CID 11766595

IUPAC1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O[P@](C)(=O)OC[C@H]3O[C@@H](n4cc(C)c(=S)n(C)c4=O)C[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C54H67N4O10PSSi2/c1-37-33-57(51(60)55-49(37)59)47-31-43(46(66-47)36-64-71(53(3,4)5,39-23-15-11-16-24-39)40-25-17-12-18-26-40)67-69(10,62)63-35-45-44(32-48(65-45)58-34-38(2)50(70)56(9)52(58)61)68-72(54(6,7)8,41-27-19-13-20-28-41)42-29-21-14-22-30-42/h11-30,33-34,43-48H,31-32,35-36H2,1-10H3,(H,55,59,60)/t43-,44-,45+,46+,47+,48+,69+/m0/s1
InChIKeyPOOBKPXQXFXZHJ-NYLRPDJPSA-N
MW1051.36 g/mol
LogP7.40
Rot. Bonds16

About 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11766595) has the molecular formula C54H67N4O10PSSi2 and a molecular weight of 1051.36 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID11766595
Molecular FormulaC54H67N4O10PSSi2
Molecular Weight1051.36 g/mol
Exact Mass1050.39
IUPAC Name1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O[P@](C)(=O)OC[C@H]3O[C@@H](n4cc(C)c(=S)n(C)c4=O)C[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C54H67N4O10PSSi2/c1-37-33-57(51(60)55-49(37)59)47-31-43(46(66-47)36-64-71(53(3,4)5,39-23-15-11-16-24-39)40-25-17-12-18-26-40)67-69(10,62)63-35-45-44(32-48(65-45)58-34-38(2)50(70)56(9)52(58)61)68-72(54(6,7)8,41-27-19-13-20-28-41)42-29-21-14-22-30-42/h11-30,33-34,43-48H,31-32,35-36H2,1-10H3,(H,55,59,60)/t43-,44-,45+,46+,47+,48+,69+/m0/s1
InChIKeyPOOBKPXQXFXZHJ-NYLRPDJPSA-N
XLogP7.40
TPSA154.24 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.36
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175861631
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10629371
[(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 10460779
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile
CID 101001848
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010327
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010322
[(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 101004656
S-[2-bromo-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl] ethanethioate
CID 176850640

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11766595) is 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O[P@](C)(=O)OC[C@H]3O[C@@H](n4cc(C)c(=S)n(C)c4=O)C[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is POOBKPXQXFXZHJ-NYLRPDJPSA-N. The full InChI is InChI=1S/C54H67N4O10PSSi2/c1-37-33-57(51(60)55-49(37)59)47-31-43(46(66-47)36-64-71(53(3,4)5,39-23-15-11-16-24-39)40-25-17-12-18-26-40)67-69(10,62)63-35-45-44(32-48(65-45)58-34-38(2)50(70)56(9)52(58)61)68-72(54(6,7)8,41-27-19-13-20-28-41)42-29-21-14-22-30-42/h11-30,33-34,43-48H,31-32,35-36H2,1-10H3,(H,55,59,60)/t43-,44-,45+,46+,47+,48+,69+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1051.36 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11766595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).