[4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate

C48H70N2O14P2 — CID 86577847

About [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate

[4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate (PubChem CID 86577847) has the molecular formula C48H70N2O14P2 and a molecular weight of 961.04 g/mol. Its IUPAC name is [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate.

Molecular Properties

• Compound Name: [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate
• PubChem CID: 86577847
• Molecular Formula: C48H70N2O14P2
• Molecular Weight: 961.04 g/mol
• Exact Mass: 960.43
• IUPAC Name: [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCCCC)cc2)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
• InChI: InChI=1S/C48H70N2O14P2/c1-4-6-8-10-12-14-16-18-20-22-45(51)62-41-28-24-39(25-29-41)35-59-66(57,64-65(55,56)58-37-43-32-33-44(61-43)50-34-38(3)47(53)49-48(50)54)60-36-40-26-30-42(31-27-40)63-46(52)23-21-19-17-15-13-11-9-7-5-2/h24-34,43-44H,4-23,35-37H2,1-3H3,(H,55,56)(H,49,53,54)/t43-,44+/m0/s1
• InChIKey: DAUCSPIIWPZMEG-JCGOJSMZSA-N
• XLogP: 11.63
• TPSA: 207.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.04
LogP ≤ 5	11.63
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate?

The IUPAC name of [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate (CID 86577847) is [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate.

What is the SMILES notation for [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate?

The canonical SMILES for [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCCCC)cc2)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.

What is the InChIKey of [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate?

The InChIKey is DAUCSPIIWPZMEG-JCGOJSMZSA-N. The full InChI is InChI=1S/C48H70N2O14P2/c1-4-6-8-10-12-14-16-18-20-22-45(51)62-41-28-24-39(25-29-41)35-59-66(57,64-65(55,56)58-37-43-32-33-44(61-43)50-34-38(3)47(53)49-48(50)54)60-36-40-26-30-42(31-27-40)63-46(52)23-21-19-17-15-13-11-9-7-5-2/h24-34,43-44H,4-23,35-37H2,1-3H3,(H,55,56)(H,49,53,54)/t43-,44+/m0/s1.

What are the key properties of [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate?

[4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate has a molecular weight of 961.04 g/mol, XLogP of 11.63, 34 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate is sourced from PubChem (CID 86577847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).