[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid

C28H51N2O12P3 — CID 162646049

About [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid

[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid (PubChem CID 162646049) has the molecular formula C28H51N2O12P3 and a molecular weight of 700.64 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid.

Molecular Properties

• Compound Name: [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid
• PubChem CID: 162646049
• Molecular Formula: C28H51N2O12P3
• Molecular Weight: 700.64 g/mol
• Exact Mass: 700.27
• IUPAC Name: [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid
• SMILES: CCCCCCCCCCCCCCCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C28H51N2O12P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-43(33,34)41-45(37,38)42-44(35,36)39-23-25-19-20-26(40-25)30-22-24(2)27(31)29-28(30)32/h19-20,22,25-26H,3-18,21,23H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,29,31,32)/t25-,26+/m0/s1
• InChIKey: PVWLEVAHINOOEQ-IZZNHLLZSA-N
• XLogP: 7.00
• TPSA: 203.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid?

The IUPAC name of [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid (CID 162646049) is [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid.

What is the SMILES notation for [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid?

The canonical SMILES for [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid is CCCCCCCCCCCCCCCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid?

The InChIKey is PVWLEVAHINOOEQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H51N2O12P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-43(33,34)41-45(37,38)42-44(35,36)39-23-25-19-20-26(40-25)30-22-24(2)27(31)29-28(30)32/h19-20,22,25-26H,3-18,21,23H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,29,31,32)/t25-,26+/m0/s1.

What are the key properties of [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid?

[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid has a molecular weight of 700.64 g/mol, XLogP of 7.00, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid is sourced from PubChem (CID 162646049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).