3LY

[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate

Created: 2021-07-06
Last modified:  2023-09-20

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Chemical Details

Formal Charge1
Atom Count128
Chiral Atom Count2
Bond Count127
Aromatic Bond Count0
2D diagram of 3LY
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Chemical Component Summary

Name[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
Systematic Name (OpenEye OEToolkits)2-[[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
FormulaC39 H80 N2 O6 P
Molecular Weight704.036
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C/CCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C\CCCCCCCCCCCCC)O
InChIInChI1.03 InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30-/t37-,38+/m1/s1
InChIKeyInChI1.03 RWKUXQNLWDTSLO-OPXWDTKOSA-O

Related Resource References

Resource NameReference
PubChem 168490166