4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate

C32H62N3O13P3 — CID 176514033

About 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate

4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate (PubChem CID 176514033) has the molecular formula C32H62N3O13P3 and a molecular weight of 789.78 g/mol. Its IUPAC name is 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate.

Molecular Properties

• Compound Name: 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate
• PubChem CID: 176514033
• Molecular Formula: C32H62N3O13P3
• Molecular Weight: 789.78 g/mol
• Exact Mass: 789.35
• IUPAC Name: 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCN)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C32H62N3O13P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-43-51(42,44-25-20-18-23-33)48-50(40,41)47-49(38,39)45-27-29-21-22-30(46-29)35-26-28(2)31(36)34-32(35)37/h26,29-30H,3-25,27,33H2,1-2H3,(H,38,39)(H,40,41)(H,34,36,37)/t29-,30+,51?/m0/s1
• InChIKey: WJDFJNMKWRKXBN-GJHXRXLUSA-N
• XLogP: 7.91
• TPSA: 227.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.78
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate?

The IUPAC name of 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate (CID 176514033) is 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate.

What is the SMILES notation for 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate?

The canonical SMILES for 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCN)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate?

The InChIKey is WJDFJNMKWRKXBN-GJHXRXLUSA-N. The full InChI is InChI=1S/C32H62N3O13P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-43-51(42,44-25-20-18-23-33)48-50(40,41)47-49(38,39)45-27-29-21-22-30(46-29)35-26-28(2)31(36)34-32(35)37/h26,29-30H,3-25,27,33H2,1-2H3,(H,38,39)(H,40,41)(H,34,36,37)/t29-,30+,51?/m0/s1.

What are the key properties of 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate?

4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate has a molecular weight of 789.78 g/mol, XLogP of 7.91, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate is sourced from PubChem (CID 176514033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).