(3R,4S,5R)-5-[(Carboxymethyl)(Phosphonomethyl)Amino]-4-Hydroxy-3-(Phosphonooxy)-1-Cyclohexene-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C10H19NO12P2
IUPAC Name formic acid; 2-[[(1r)-1-formylbut-3-ynyl]-(phosphonomethyl)amino]acetic acid; methyl dihydrogen phosphate
Molecular Mass 407.205 g·mol−1
Heat of Formation -2736.3 ± 16.7 kJ·mol−1
Dipole Moment 7.26 ± 1.08 D
Volume 410.19 Å 3
Surface Area 333.13 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r)-5-(carboxymethyl-(phosphonomethyl)amino)-4-hydroxy-3-phosphonooxy-1-cyclohexenecarboxylic acid
  • (3r,4s,5r)-5-(carboxymethyl-(phosphonomethyl)amino)-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • 1-cyclohexene-1-carboxylic acid, 5-((carboxymethyl)(phosphonomethyl)amino)-4-hydroxy-3-(phosphonooxy)-, (3r-(3alpha,4alpha,5beta))-
  • 3-(phosphonooxy)-4-hydroxy-5-(n-(phosphonomethyl-2-oxoethyl)amino)-1-cyclohexene-1-carboxylic acid
  • 5-((carboxymethyl)(phosphonomethyl)amino)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid (3r-(3alpha,4alpha,5beta))-
  • cpasp
  • n-(carboxymethyl)-n-(phosphonomethyl)-5-aminoshikimate-3-phosphate
CAS Number(s)
  • 149453-95-2
InChIKey PQLOPNDFAZZBHL-BHNWBGBOSA-N
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