[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate

C42H43N3O8Si — CID 59835259

IUPAC[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C42H43N3O8Si/c1-5-35(46)43-34-26-27-45(41(49)44-34)38-37(53-40(48)30-20-12-7-13-21-30)36(52-39(47)29-18-10-6-11-19-29)33(51-38)28-50-54(42(2,3)4,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-27,33,36-38H,5,28H2,1-4H3,(H,43,44,46,49)/t33-,36-,37+,38-/m1/s1
InChIKeyGUYQGVBRZPMSCW-PVJCVKCRSA-N
MW745.91 g/mol
LogP5.52
Rot. Bonds12

About [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate

[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate (PubChem CID 59835259) has the molecular formula C42H43N3O8Si and a molecular weight of 745.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
PubChem CID59835259
Molecular FormulaC42H43N3O8Si
Molecular Weight745.91 g/mol
Exact Mass745.28
IUPAC Name[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C42H43N3O8Si/c1-5-35(46)43-34-26-27-45(41(49)44-34)38-37(53-40(48)30-20-12-7-13-21-30)36(52-39(47)29-18-10-6-11-19-29)33(51-38)28-50-54(42(2,3)4,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-27,33,36-38H,5,28H2,1-4H3,(H,43,44,46,49)/t33-,36-,37+,38-/m1/s1
InChIKeyGUYQGVBRZPMSCW-PVJCVKCRSA-N
XLogP5.52
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate (CID 59835259) is [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate is CCC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1.
What is the InChIKey of [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The InChIKey is GUYQGVBRZPMSCW-PVJCVKCRSA-N. The full InChI is InChI=1S/C42H43N3O8Si/c1-5-35(46)43-34-26-27-45(41(49)44-34)38-37(53-40(48)30-20-12-7-13-21-30)36(52-39(47)29-18-10-6-11-19-29)33(51-38)28-50-54(42(2,3)4,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-27,33,36-38H,5,28H2,1-4H3,(H,43,44,46,49)/t33-,36-,37+,38-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate has a molecular weight of 745.91 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 59835259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).