[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C36H63N3O11P+ — CID 174036493

About [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174036493) has the molecular formula C36H63N3O11P+ and a molecular weight of 744.88 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 174036493
• Molecular Formula: C36H63N3O11P+
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.42
• IUPAC Name: [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)NCCCCCCOC1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C36H62N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31(42)48-28(2)34(43)37-24-20-17-18-21-26-47-33-32(50-51(45)46)29(27-40)49-35(33)39-25-23-30(41)38-36(39)44/h23,25,28-29,32-33,35,40H,3-22,24,26-27H2,1-2H3,(H2-,37,38,41,43,44,45,46)/p+1/t28?,29-,32?,33?,35-/m1/s1
• InChIKey: TYJCYDKRZPAPNC-CRJKHECXSA-O
• XLogP: 5.72
• TPSA: 195.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 174036493) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)NCCCCCCOC1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is TYJCYDKRZPAPNC-CRJKHECXSA-O. The full InChI is InChI=1S/C36H62N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31(42)48-28(2)34(43)37-24-20-17-18-21-26-47-33-32(50-51(45)46)29(27-40)49-35(33)39-25-23-30(41)38-36(39)44/h23,25,28-29,32-33,35,40H,3-22,24,26-27H2,1-2H3,(H2-,37,38,41,43,44,45,46)/p+1/t28?,29-,32?,33?,35-/m1/s1.

What are the key properties of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 744.88 g/mol, XLogP of 5.72, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174036493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).