[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate

C25H44NO7P — CID 132993471

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate (PubChem CID 132993471) has the molecular formula C25H44NO7P and a molecular weight of 501.60 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate
• PubChem CID: 132993471
• Molecular Formula: C25H44NO7P
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.29
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate
• SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN
• InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)
• InChIKey: SOFGMCJQWLTKCE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate (CID 132993471) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate is CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

The InChIKey is SOFGMCJQWLTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate has a molecular weight of 501.60 g/mol, XLogP of 5.13, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icosa-4,7,10,13-tetraenoate is sourced from PubChem (CID 132993471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).