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

C36H44N2O7Si — CID 10995850

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

1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10995850) has the molecular formula C36H44N2O7Si and a molecular weight of 644.84 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10995850
• Molecular Formula: C36H44N2O7Si
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.29
• IUPAC Name: 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• 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]2CO)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H44N2O7Si/c1-35(2,3)46(5,6)45-32-29(23-39)30(44-33(32)38-22-21-31(40)37-34(38)41)24-43-36(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(42-4)20-18-27/h7-22,29-30,32-33,39H,23-24H2,1-6H3,(H,37,40,41)/t29-,30+,32+,33+/m0/s1
• InChIKey: ZNWRLTBEJCTNQZ-GITOVDKFSA-N
• XLogP: 5.45
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 10995850) is 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione 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]2CO)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is ZNWRLTBEJCTNQZ-GITOVDKFSA-N. The full InChI is InChI=1S/C36H44N2O7Si/c1-35(2,3)46(5,6)45-32-29(23-39)30(44-33(32)38-22-21-31(40)37-34(38)41)24-43-36(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(42-4)20-18-27/h7-22,29-30,32-33,39H,23-24H2,1-6H3,(H,37,40,41)/t29-,30+,32+,33+/m0/s1.

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

1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 644.84 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10995850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).