3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione

C26H38N2O6S2Si — CID 59718461

About 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione

3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59718461) has the molecular formula C26H38N2O6S2Si and a molecular weight of 566.82 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 59718461
• Molecular Formula: C26H38N2O6S2Si
• Molecular Weight: 566.82 g/mol
• Exact Mass: 566.19
• IUPAC Name: 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCSSCCO[C@H]1C[C@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H38N2O6S2Si/c1-7-35-36-16-15-32-20-17-23(34-21(20)18-33-37(5,6)26(2,3)4)27-14-13-22(29)28(25(27)31)24(30)19-11-9-8-10-12-19/h8-14,20-21,23H,7,15-18H2,1-6H3/t20-,21+,23+/m0/s1
• InChIKey: KKDRAQABTYPNMC-QZNHQXDQSA-N
• XLogP: 4.79
• TPSA: 88.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.82
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 59718461) is 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione is CCSSCCO[C@H]1C[C@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is KKDRAQABTYPNMC-QZNHQXDQSA-N. The full InChI is InChI=1S/C26H38N2O6S2Si/c1-7-35-36-16-15-32-20-17-23(34-21(20)18-33-37(5,6)26(2,3)4)27-14-13-22(29)28(25(27)31)24(30)19-11-9-8-10-12-19/h8-14,20-21,23H,7,15-18H2,1-6H3/t20-,21+,23+/m0/s1.

What are the key properties of 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 566.82 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59718461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).