N-({[3-({[3-Hydroxy-5-(Hydroxymethyl)-2-Methyl-4-Pyridinyl]Methyl}Amino)Propyl]Sulfanyl}Methyl)Adenosine

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Properties Simple | Detailed

Formula C22H31N7O6S
IUPAC Name (2r,3r,4s,5r)-2-[6-[3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridin-1-ium-5-id-4-yl]methylamino]propylsulfanylmethylamino]purine-1,3,7-triium-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Molecular Mass 521.590 g·mol−1
Heat of Formation -721.5 ± 16.7 kJ·mol−1
Dipole Moment 6.45 ± 1.08 D
Volume 597.38 Å 3
Surface Area 521.13 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-[6-[3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylamino]propylsulfanylmethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5r)-2-[6-[3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridin-4-yl]methylamino]propylsulfanylmethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
  • (2r,3r,4s,5r)-2-[6-[3-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]propylsulfanylmethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
  • (2r,3r,4s,5r)-2-[6-[[3-[(3-hydroxy-2-methyl-5-methylol-4-pyridyl)methylamino]propylthio]methylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5r)-2-[6-[[3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylamino]propylthio]methylamino]-9-purinyl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • adenosine, n-(((3-(((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)propyl)thio)methyl)-
  • adenosine-n(6)-methyl-propylthioether-n-pyridoxamine
  • amptep
  • n-(((3-(((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)propyl)thio)methyl)adenosine
CAS Number(s)
  • 125162-97-2
InChIKey XLRAIUMUVOXBBC-CIVUBGFFSA-N
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