PAZ

N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine

Created:2007-12-05
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count1
Bond Count36
Aromatic Bond Count0
2D diagram of PAZ

Chemical Component Summary

NameN-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine
Systematic Name (OpenEye OEToolkits)3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid
FormulaC9 H18 N O8 P
Molecular Weight299.215
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O
SMILESCACTVS3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O
Canonical SMILESCACTVS3.341 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O
InChIInChI1.03 InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
InChIKeyInChI1.03 XHFVGHPGDLDEQO-ZETCQYMHSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB16966 
NamePhosphopantothenic acid
Groups experimental
Synonyms
  • .beta.-alanine, n-((2r)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-
  • 4'-phospho-d-pantothenic acid
  • Pantothenate phosphate
  • Pantothenic acid, 4'-(dihydrogen phosphate)
  • Phosphopantothenic acid
Categories
  • Alanine
  • Amino Acids
  • Amino Acids, Peptides, and Proteins
  • Imides
CAS number5875-50-3

Related Resource References

Resource NameReference
PubChem 41635
ChEBI CHEBI:15905