[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate

C26H54NO8P — CID 172739721

IUPAC[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)([O-])OC[C@@H](CO)OO
InChIInChI=1S/C26H54NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)26(21-27(2,3)4)35-36(31,32)33-23-24(22-28)34-30/h24,26,28H,5-23H2,1-4H3,(H-,30,31,32)/t24-,26?/m1/s1
InChIKeyIXVIZNMJBKJQEU-RMVMEJTISA-N
MW539.69 g/mol
LogP5.24
Rot. Bonds26

About [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate

[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate (PubChem CID 172739721) has the molecular formula C26H54NO8P and a molecular weight of 539.69 g/mol. Its IUPAC name is [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
PubChem CID172739721
Molecular FormulaC26H54NO8P
Molecular Weight539.69 g/mol
Exact Mass539.36
IUPAC Name[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)([O-])OC[C@@H](CO)OO
InChIInChI=1S/C26H54NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)26(21-27(2,3)4)35-36(31,32)33-23-24(22-28)34-30/h24,26,28H,5-23H2,1-4H3,(H-,30,31,32)/t24-,26?/m1/s1
InChIKeyIXVIZNMJBKJQEU-RMVMEJTISA-N
XLogP5.24
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172803699
[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate
CID 175708864
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 175708882
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
CID 175708871
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
CID 172861182
[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 174747539
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium
CID 175708873
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
CID 175063853
[3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl]oxyphosphanide
CID 174532261

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate?
The IUPAC name of [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate (CID 172739721) is [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate.
What is the SMILES notation for [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate?
The canonical SMILES for [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate is CCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)([O-])OC[C@@H](CO)OO.
What is the InChIKey of [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate?
The InChIKey is IXVIZNMJBKJQEU-RMVMEJTISA-N. The full InChI is InChI=1S/C26H54NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)26(21-27(2,3)4)35-36(31,32)33-23-24(22-28)34-30/h24,26,28H,5-23H2,1-4H3,(H-,30,31,32)/t24-,26?/m1/s1.
What are the key properties of [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate?
[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate has a molecular weight of 539.69 g/mol, XLogP of 5.24, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate is sourced from PubChem (CID 172739721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).