[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate

C25H44NO7P — CID 58177716

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate (PubChem CID 58177716) has the molecular formula C25H44NO7P and a molecular weight of 501.60 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate
• PubChem CID: 58177716
• Molecular Formula: C25H44NO7P
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.29
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate
• SMILES: CCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](O)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)31-22-24(27)23-33-34(29,30)32-21-20-26/h5-6,8-9,11-12,14-15,24,27H,2-4,7,10,13,16-23,26H2,1H3,(H,29,30)/b6-5+,9-8+,12-11+,15-14+/t24-/m1/s1
• InChIKey: XBRLSSCBTMGOSX-XMITUIDPSA-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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate (CID 58177716) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate is CCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate?

The InChIKey is XBRLSSCBTMGOSX-XMITUIDPSA-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)31-22-24(27)23-33-34(29,30)32-21-20-26/h5-6,8-9,11-12,14-15,24,27H,2-4,7,10,13,16-23,26H2,1H3,(H,29,30)/b6-5+,9-8+,12-11+,15-14+/t24-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate is sourced from PubChem (CID 58177716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).