[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

C18H36N3O5P — CID 162672091

IUPAC[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIInChI=1S/C18H36N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)17(20-21-19)16-26-27(23,24)25/h14-15,17-18,22H,2-13,16H2,1H3,(H2,23,24,25)/b15-14+/t17-,18-/m0/s1
InChIKeyWPUMZMRMRVULBQ-DNWQSSKHSA-N
MW405.48 g/mol
LogP5.39
Rot. Bonds18

About [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate (PubChem CID 162672091) has the molecular formula C18H36N3O5P and a molecular weight of 405.48 g/mol. Its IUPAC name is [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
PubChem CID162672091
Molecular FormulaC18H36N3O5P
Molecular Weight405.48 g/mol
Exact Mass405.24
IUPAC Name[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIInChI=1S/C18H36N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)17(20-21-19)16-26-27(23,24)25/h14-15,17-18,22H,2-13,16H2,1H3,(H2,23,24,25)/b15-14+/t17-,18-/m0/s1
InChIKeyWPUMZMRMRVULBQ-DNWQSSKHSA-N
XLogP5.39
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate
CID 102196306
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate?
The IUPAC name of [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate (CID 162672091) is [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate?
The canonical SMILES for [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-].
What is the InChIKey of [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate?
The InChIKey is WPUMZMRMRVULBQ-DNWQSSKHSA-N. The full InChI is InChI=1S/C18H36N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)17(20-21-19)16-26-27(23,24)25/h14-15,17-18,22H,2-13,16H2,1H3,(H2,23,24,25)/b15-14+/t17-,18-/m0/s1.
What are the key properties of [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate?
[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate has a molecular weight of 405.48 g/mol, XLogP of 5.39, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate is sourced from PubChem (CID 162672091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).