N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C47H62N3O8PSi2 — CID 102436522

About N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 102436522) has the molecular formula C47H62N3O8PSi2 and a molecular weight of 884.17 g/mol. Its IUPAC name is N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 102436522
• Molecular Formula: C47H62N3O8PSi2
• Molecular Weight: 884.17 g/mol
• Exact Mass: 883.38
• IUPAC Name: N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
• SMILES: CCOP(=O)(CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC
• InChI: InChI=1S/C47H62N3O8PSi2/c1-10-55-59(54,56-11-2)36-50(43(51)33-49-32-37(3)44(52)48-45(49)53)38(34-57-60(46(4,5)6,39-24-16-12-17-25-39)40-26-18-13-19-27-40)35-58-61(47(7,8)9,41-28-20-14-21-29-41)42-30-22-15-23-31-42/h12-32,38H,10-11,33-36H2,1-9H3,(H,48,52,53)
• InChIKey: YLKJKGLWZZHXLF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.17
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The IUPAC name of N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 102436522) is N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is CCOP(=O)(CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC.

What is the InChIKey of N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The InChIKey is YLKJKGLWZZHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N3O8PSi2/c1-10-55-59(54,56-11-2)36-50(43(51)33-49-32-37(3)44(52)48-45(49)53)38(34-57-60(46(4,5)6,39-24-16-12-17-25-39)40-26-18-13-19-27-40)35-58-61(47(7,8)9,41-28-20-14-21-29-41)42-30-22-15-23-31-42/h12-32,38H,10-11,33-36H2,1-9H3,(H,48,52,53).

What are the key properties of N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 884.17 g/mol, XLogP of 6.42, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[[tert-butyl(diphenyl)silyl]oxy]propan-2-yl]-N-(diethoxyphosphorylmethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 102436522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).