[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate

C25H52NO7P — CID 52925131

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
InChIInChI=1S/C25H52NO7P/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/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyHEQMDGOBDIGJOC-XMMPIXPASA-N
MW509.67 g/mol
LogP6.02
Rot. Bonds26

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate (PubChem CID 52925131) has the molecular formula C25H52NO7P and a molecular weight of 509.67 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
PubChem CID52925131
Molecular FormulaC25H52NO7P
Molecular Weight509.67 g/mol
Exact Mass509.35
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
InChIInChI=1S/C25H52NO7P/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/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyHEQMDGOBDIGJOC-XMMPIXPASA-N
XLogP6.02
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] pentanoate
CID 166174515
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
CID 134747276
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 138208698
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate
CID 75958069
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate
CID 126575031
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 102437540

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate (CID 52925131) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate?
The InChIKey is HEQMDGOBDIGJOC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H52NO7P/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/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate has a molecular weight of 509.67 g/mol, XLogP of 6.02, 26 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] icosanoate is sourced from PubChem (CID 52925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).