[3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C48H84N3O12P — CID 46864855

About [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 46864855) has the molecular formula C48H84N3O12P and a molecular weight of 926.18 g/mol. Its IUPAC name is [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 46864855
• Molecular Formula: C48H84N3O12P
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.58
• IUPAC Name: [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCC#N)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H84N3O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-45(53)58-38-41(61-46(54)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-60-64(57,59-34-30-33-49)63-42-35-44(62-43(42)37-52)51-36-40(3)47(55)50-48(51)56/h36,41-44,52H,4-32,34-35,37-39H2,1-3H3,(H,50,55,56)/t41?,42-,43+,44+,64?/m0/s1
• InChIKey: XLBNNRJQKJSOPX-QXISWTDWSA-N
• XLogP: 10.98
• TPSA: 205.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 46864855) is [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCC#N)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is XLBNNRJQKJSOPX-QXISWTDWSA-N. The full InChI is InChI=1S/C48H84N3O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-45(53)58-38-41(61-46(54)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-60-64(57,59-34-30-33-49)63-42-35-44(62-43(42)37-52)51-36-40(3)47(55)50-48(51)56/h36,41-44,52H,4-32,34-35,37-39H2,1-3H3,(H,50,55,56)/t41?,42-,43+,44+,64?/m0/s1.

What are the key properties of [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 926.18 g/mol, XLogP of 10.98, 41 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 46864855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).