PSX

[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID

Created: 2006-06-06
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count3
Bond Count29
Aromatic Bond Count0
2D diagram of PSX

Chemical Component Summary

Name[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)[(2S,3R,4S)-2,4-dihydroxy-3-methyl-hexyl]phosphonic acid
FormulaC7 H17 O5 P
Molecular Weight212.181
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)CC(O)C(C(O)CC)C
SMILESCACTVS3.341CC[CH](O)[CH](C)[CH](O)C[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0CCC(C(C)C(CP(=O)(O)O)O)O
Canonical SMILESCACTVS3.341 CC[C@H](O)[C@@H](C)[C@H](O)C[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H]([C@@H](C)[C@@H](CP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C7H17O5P/c1-3-6(8)5(2)7(9)4-13(10,11)12/h5-9H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6+,7-/m1/s1
InChIKeyInChI1.03 SBJOFBHUNGKURT-DSYKOEDSSA-N

Related Resource References

Resource NameReference
PubChem 9549234