[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate

C37H43F3N2O9SSi — CID 10930744

About [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate

[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate (PubChem CID 10930744) has the molecular formula C37H43F3N2O9SSi and a molecular weight of 776.90 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate
• PubChem CID: 10930744
• Molecular Formula: C37H43F3N2O9SSi
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.24
• IUPAC Name: [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2COS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C37H43F3N2O9SSi/c1-35(2,3)53(5,6)51-32-29(23-49-52(45,46)37(38,39)40)30(50-33(32)42-22-21-31(43)41-34(42)44)24-48-36(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(47-4)20-18-27/h7-22,29-30,32-33H,23-24H2,1-6H3,(H,41,43,44)/t29-,30-,32-,33-/m1/s1
• InChIKey: OMYFZMBELQRYJN-NXTVQBOKSA-N
• XLogP: 6.32
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate?

The IUPAC name of [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate (CID 10930744) is [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate.

What is the SMILES notation for [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate?

The canonical SMILES for [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2COS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate?

The InChIKey is OMYFZMBELQRYJN-NXTVQBOKSA-N. The full InChI is InChI=1S/C37H43F3N2O9SSi/c1-35(2,3)53(5,6)51-32-29(23-49-52(45,46)37(38,39)40)30(50-33(32)42-22-21-31(43)41-34(42)44)24-48-36(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(47-4)20-18-27/h7-22,29-30,32-33H,23-24H2,1-6H3,(H,41,43,44)/t29-,30-,32-,33-/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate?

[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate has a molecular weight of 776.90 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10930744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).