[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

C46H68N5O16PSi2 — CID 159181116

About [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (PubChem CID 159181116) has the molecular formula C46H68N5O16PSi2 and a molecular weight of 1034.21 g/mol. Its IUPAC name is [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

Molecular Properties

• Compound Name: [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• PubChem CID: 159181116
• Molecular Formula: C46H68N5O16PSi2
• Molecular Weight: 1034.21 g/mol
• Exact Mass: 1033.39
• IUPAC Name: [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• SMILES: [C-]#[N+]CCOP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1)OC1C(CC)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H68N5O16PSi2/c1-16-31-37(39(67-70(14,15)46(8,9)10)41(62-31)51-21-18-34(53)49-44(51)57)65-68(58,60-22-19-47-11)61-25-32-36(64-35(54)26-59-42(55)30-23-27(2)29(4)28(3)24-30)38(66-69(12,13)45(5,6)7)40(63-32)50-20-17-33(52)48-43(50)56/h17-18,20-21,23-24,31-32,36-41H,16,19,22,25-26H2,1-10,12-15H3,(H,48,52,56)(H,49,53,57)
• InChIKey: PNBCWAUHBKCEAV-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 248.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.21
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The IUPAC name of [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (CID 159181116) is [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

What is the SMILES notation for [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The canonical SMILES for [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is [C-]#[N+]CCOP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1)OC1C(CC)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The InChIKey is PNBCWAUHBKCEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N5O16PSi2/c1-16-31-37(39(67-70(14,15)46(8,9)10)41(62-31)51-21-18-34(53)49-44(51)57)65-68(58,60-22-19-47-11)61-25-32-36(64-35(54)26-59-42(55)30-23-27(2)29(4)28(3)24-30)38(66-69(12,13)45(5,6)7)40(63-32)50-20-17-33(52)48-43(50)56/h17-18,20-21,23-24,31-32,36-41H,16,19,22,25-26H2,1-10,12-15H3,(H,48,52,56)(H,49,53,57).

What are the key properties of [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate has a molecular weight of 1034.21 g/mol, XLogP of 6.21, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[[4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 159181116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).