1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C36H43FN2O6Si — CID 169068512

About 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 169068512) has the molecular formula C36H43FN2O6Si and a molecular weight of 646.83 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 169068512
• Molecular Formula: C36H43FN2O6Si
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.29
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H43FN2O6Si/c1-24-22-39(34(41)38-32(24)40)33-30(37)31(29(44-33)23-43-46(6,7)35(2,3)4)45-36(25-14-10-8-11-15-25,26-16-12-9-13-17-26)27-18-20-28(42-5)21-19-27/h8-22,29-31,33H,23H2,1-7H3,(H,38,40,41)/t29-,30-,31-,33-/m1/s1
• InChIKey: HGGLYYFDOAWCDU-WTGZKXAYSA-N
• XLogP: 6.49
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 169068512) is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HGGLYYFDOAWCDU-WTGZKXAYSA-N. The full InChI is InChI=1S/C36H43FN2O6Si/c1-24-22-39(34(41)38-32(24)40)33-30(37)31(29(44-33)23-43-46(6,7)35(2,3)4)45-36(25-14-10-8-11-15-25,26-16-12-9-13-17-26)27-18-20-28(42-5)21-19-27/h8-22,29-31,33H,23H2,1-7H3,(H,38,40,41)/t29-,30-,31-,33-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 646.83 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169068512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).