[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

C26H27F2N3O6Si — CID 91287166

About [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 91287166) has the molecular formula C26H27F2N3O6Si and a molecular weight of 543.60 g/mol. Its IUPAC name is [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 91287166
• Molecular Formula: C26H27F2N3O6Si
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.16
• IUPAC Name: [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• SMILES: C[Si](C)(C)Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C26H27F2N3O6Si/c1-38(2,3)30-20-14-15-31(25(34)29-20)24-26(27,28)21(37-23(33)18-12-8-5-9-13-18)19(36-24)16-35-22(32)17-10-6-4-7-11-17/h4-15,19,21,24H,16H2,1-3H3,(H,29,30,34)/t19-,21?,24-/m1/s1
• InChIKey: CUQLSHBIQYJTGD-PBFVZKOQSA-N
• XLogP: 4.11
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 91287166) is [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate is C[Si](C)(C)Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2(F)F)c(=O)n1.

What is the InChIKey of [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is CUQLSHBIQYJTGD-PBFVZKOQSA-N. The full InChI is InChI=1S/C26H27F2N3O6Si/c1-38(2,3)30-20-14-15-31(25(34)29-20)24-26(27,28)21(37-23(33)18-12-8-5-9-13-18)19(36-24)16-35-22(32)17-10-6-4-7-11-17/h4-15,19,21,24H,16H2,1-3H3,(H,29,30,34)/t19-,21?,24-/m1/s1.

What are the key properties of [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 91287166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).