diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate

C32H39BrN2O8Si — CID 146032371

About diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate

diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate (PubChem CID 146032371) has the molecular formula C32H39BrN2O8Si and a molecular weight of 687.66 g/mol. Its IUPAC name is diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate
• PubChem CID: 146032371
• Molecular Formula: C32H39BrN2O8Si
• Molecular Weight: 687.66 g/mol
• Exact Mass: 686.17
• IUPAC Name: diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H39BrN2O8Si/c1-6-40-29(37)26(30(38)41-7-2)24-18-21(43-28(24)35-19-25(33)27(36)34-31(35)39)20-42-44(32(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,21,24,26,28H,6-7,18,20H2,1-5H3,(H,34,36,39)/t21-,24+,28+/m0/s1
• InChIKey: ROBGEQLJMRTHKQ-FFCVWOAGSA-N
• XLogP: 3.52
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate?

The IUPAC name of diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate (CID 146032371) is diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate.

What is the SMILES notation for diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate?

The canonical SMILES for diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cc(Br)c(=O)[nH]c1=O.

What is the InChIKey of diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate?

The InChIKey is ROBGEQLJMRTHKQ-FFCVWOAGSA-N. The full InChI is InChI=1S/C32H39BrN2O8Si/c1-6-40-29(37)26(30(38)41-7-2)24-18-21(43-28(24)35-19-25(33)27(36)34-31(35)39)20-42-44(32(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,21,24,26,28H,6-7,18,20H2,1-5H3,(H,34,36,39)/t21-,24+,28+/m0/s1.

What are the key properties of diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate?

diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate has a molecular weight of 687.66 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2R,3R,5S)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]propanedioate is sourced from PubChem (CID 146032371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).