4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate

C32H61FN3O13P3 — CID 176514018

About 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate

4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate (PubChem CID 176514018) has the molecular formula C32H61FN3O13P3 and a molecular weight of 807.77 g/mol. Its IUPAC name is 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate.

Molecular Properties

• Compound Name: 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate
• PubChem CID: 176514018
• Molecular Formula: C32H61FN3O13P3
• Molecular Weight: 807.77 g/mol
• Exact Mass: 807.34
• IUPAC Name: 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCN)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1F
• InChI: InChI=1S/C32H61FN3O13P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-44-52(43,45-23-20-18-21-34)49-51(41,42)48-50(39,40)46-26-29-28(33)24-30(47-29)36-25-27(2)31(37)35-32(36)38/h25,28-30H,3-24,26,34H2,1-2H3,(H,39,40)(H,41,42)(H,35,37,38)/t28?,29-,30-,52?/m1/s1
• InChIKey: BYTARCLZGSAYGM-ZNHGXESESA-N
• XLogP: 7.86
• TPSA: 227.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.77
LogP ≤ 5	7.86
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 [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate?

The IUPAC name of 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate (CID 176514018) is 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate.

What is the SMILES notation for 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate?

The canonical SMILES for 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCN)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1F.

What is the InChIKey of 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate?

The InChIKey is BYTARCLZGSAYGM-ZNHGXESESA-N. The full InChI is InChI=1S/C32H61FN3O13P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-44-52(43,45-23-20-18-21-34)49-51(41,42)48-50(39,40)46-26-29-28(33)24-30(47-29)36-25-27(2)31(37)35-32(36)38/h25,28-30H,3-24,26,34H2,1-2H3,(H,39,40)(H,41,42)(H,35,37,38)/t28?,29-,30-,52?/m1/s1.

What are the key properties of 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate?

4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate has a molecular weight of 807.77 g/mol, XLogP of 7.86, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate is sourced from PubChem (CID 176514018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).