(2S,3R)-2-{[{9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydro-2-Furanyl]-9H-Purin-6-Yl}(Methyl)Carbamoyl]Amino}-3-Hydroxybutanoic Acid

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Properties Simple | Detailed

Formula C16H22N6O8
IUPAC Name (2s,3r)-2-[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-1,3,7-triium-6-yl]-methyl-carbamoyl]amino]-3-hydroxy-butanoic acid
Molecular Mass 426.381 g·mol−1
Heat of Formation -1246.9 ± 16.7 kJ·mol−1
Dipole Moment 5.58 ± 1.08 D
Volume 462.54 Å 3
Surface Area 389.44 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methyl-carbamoyl]amino]-3-hydroxy-butanoic acid
  • (2s,3r)-2-[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]-3-hydroxybutanoic acid
  • (2s,3r)-2-[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]-methyl-carbamoyl]amino]-3-hydroxy-butanoic acid
  • (2s,3r)-2-[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]-methyl-carbamoyl]amino]-3-hydroxy-butyric acid
  • (2s,3r)-2-[[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-6-purinyl]-methylamino]-oxomethyl]amino]-3-hydroxybutanoic acid
  • l-threonine, n-((methyl(9 beta-d-ribofuranosyl-9h-purin-6-yl)amino)carbonyl)-
  • mt(6)a
  • n-(n'-methyl-n-(9 beta-d-ribofuranosylpurin-6-yl)carbamyl)threonine
CAS Number(s)
  • 39667-81-7
InChIKey PEDOATWRBUGMHU-KQSSXJRRSA-N
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