bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium

C72H121N3O14P2 — CID 86302426

IUPACbis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCCCCCCCC)cc2)OP(=O)([O-])OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C56H86N2O14P2.C16H36N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-53(59)70-49-36-32-47(33-37-49)43-67-74(65,72-73(63,64)66-45-51-40-41-52(69-51)58-42-46(3)55(61)57-56(58)62)68-44-48-34-38-50(39-35-48)71-54(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h32-42,51-52H,4-31,43-45H2,1-3H3,(H,63,64)(H,57,61,62);5-16H2,1-4H3/q;+1/p-1/t51-,52+;/m0./s1
InChIKeyIFEWZHYUQDIVQO-QMZRVORCSA-M
MW1314.71 g/mol
LogP19.12
Rot. Bonds54

About bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium

bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium (PubChem CID 86302426) has the molecular formula C72H121N3O14P2 and a molecular weight of 1314.71 g/mol. Its IUPAC name is bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium.

Molecular Properties

Compound Namebis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium
PubChem CID86302426
Molecular FormulaC72H121N3O14P2
Molecular Weight1314.71 g/mol
Exact Mass1313.83
IUPAC Namebis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCCCCCCCC)cc2)OP(=O)([O-])OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C56H86N2O14P2.C16H36N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-53(59)70-49-36-32-47(33-37-49)43-67-74(65,72-73(63,64)66-45-51-40-41-52(69-51)58-42-46(3)55(61)57-56(58)62)68-44-48-34-38-50(39-35-48)71-54(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h32-42,51-52H,4-31,43-45H2,1-3H3,(H,63,64)(H,57,61,62);5-16H2,1-4H3/q;+1/p-1/t51-,52+;/m0./s1
InChIKeyIFEWZHYUQDIVQO-QMZRVORCSA-M
XLogP19.12
TPSA210.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds54
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.71
LogP ≤ 519.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium?
The IUPAC name of bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium (CID 86302426) is bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium.
What is the SMILES notation for bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium?
The canonical SMILES for bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium is CCCCCCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCCCCCCCC)cc2)OP(=O)([O-])OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium?
The InChIKey is IFEWZHYUQDIVQO-QMZRVORCSA-M. The full InChI is InChI=1S/C56H86N2O14P2.C16H36N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-53(59)70-49-36-32-47(33-37-49)43-67-74(65,72-73(63,64)66-45-51-40-41-52(69-51)58-42-46(3)55(61)57-56(58)62)68-44-48-34-38-50(39-35-48)71-54(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h32-42,51-52H,4-31,43-45H2,1-3H3,(H,63,64)(H,57,61,62);5-16H2,1-4H3/q;+1/p-1/t51-,52+;/m0./s1.
What are the key properties of bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium?
bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium has a molecular weight of 1314.71 g/mol, XLogP of 19.12, 54 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium is sourced from PubChem (CID 86302426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).