N-{[2-(Methylsulfanyl)-7H-Purin-6-Yl]Carbamoyl}-D-Threonine

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Properties Simple | Detailed

Formula C11H14N6O4S
IUPAC Name (2r,3s)-3-hydroxy-2-[(2-methylsulfanylpurin-7-ium-6-yl)carbamoylamino]butanoic acid
Molecular Mass 326.332 g·mol−1
Heat of Formation -443.1 ± 16.7 kJ·mol−1
Dipole Moment 7.04 ± 1.08 D
Volume 354.04 Å 3
Surface Area 323.05 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s)-3-hydroxy-2-[[2-(methylthio)-7h-purin-6-yl]carbamoylamino]butyric acid
  • (2r,3s)-3-hydroxy-2-[[[[2-(methylthio)-7h-purin-6-yl]amino]-oxomethyl]amino]butanoic acid
  • 2-methylthio-n(6)-(n-threonylcarbonyl)adenine
  • l-threonine, n-(((2-(methylthio)-1h-purin-6-yl)amino)carbonyl)-
  • ms(2)tc(6)ade
CAS Number(s)
  • 132603-04-4
InChIKey UATAXLMJXKUHHR-CRCLSJGQSA-N
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