XP5

(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide

Created: 2008-09-22
Last modified:  2013-04-10

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Chemical Details

Formal Charge1
Atom Count77
Chiral Atom Count2
Bond Count76
Aromatic Bond Count0
2D diagram of XP5
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Chemical Component Summary

Name(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
Systematic Name (OpenEye OEToolkits)2-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium
FormulaC22 H45 N O8 P
Molecular Weight482.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCC
SMILESCACTVS3.341CCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
Canonical SMILESCACTVS3.341 CCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
InChIInChI1.03 InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1
InChIKeyInChI1.03 RBFSPQDASPEAID-HXUWFJFHSA-O

Related Resource References

Resource NameReference
PubChem 181611