[(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate

C39H52N2O8SSi2 — CID 56926142

IUPAC[(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@H](O[Si](C)(C)C)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C39H52N2O8SSi2/c1-28-21-23-30(24-22-28)50(44,45)46-25-15-20-33(48-51(6,7)8)36-34(26-35(47-36)41-27-29(2)37(42)40-38(41)43)49-52(39(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,21-24,27,33-36H,15,20,25-26H2,1-8H3,(H,40,42,43)/t33-,34-,35+,36+/m0/s1
InChIKeyQNTDBFCBVCGWPP-CLLHQPRTSA-N
MW765.09 g/mol
LogP5.79
Rot. Bonds14

About [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate

[(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 56926142) has the molecular formula C39H52N2O8SSi2 and a molecular weight of 765.09 g/mol. Its IUPAC name is [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate
PubChem CID56926142
Molecular FormulaC39H52N2O8SSi2
Molecular Weight765.09 g/mol
Exact Mass764.30
IUPAC Name[(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@H](O[Si](C)(C)C)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C39H52N2O8SSi2/c1-28-21-23-30(24-22-28)50(44,45)46-25-15-20-33(48-51(6,7)8)36-34(26-35(47-36)41-27-29(2)37(42)40-38(41)43)49-52(39(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,21-24,27,33-36H,15,20,25-26H2,1-8H3,(H,40,42,43)/t33-,34-,35+,36+/m0/s1
InChIKeyQNTDBFCBVCGWPP-CLLHQPRTSA-N
XLogP5.79
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.09
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(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
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10628391
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)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15451457
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
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
[(2R,3S,5S)-2-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 10745753
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21117241
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate (CID 56926142) is [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@H](O[Si](C)(C)C)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is QNTDBFCBVCGWPP-CLLHQPRTSA-N. The full InChI is InChI=1S/C39H52N2O8SSi2/c1-28-21-23-30(24-22-28)50(44,45)46-25-15-20-33(48-51(6,7)8)36-34(26-35(47-36)41-27-29(2)37(42)40-38(41)43)49-52(39(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32/h9-14,16-19,21-24,27,33-36H,15,20,25-26H2,1-8H3,(H,40,42,43)/t33-,34-,35+,36+/m0/s1.
What are the key properties of [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate?
[(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 765.09 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-4-trimethylsilyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56926142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).