(2R,3S,4R,5R)-5-(6-{[2-({9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydro-2-Furanyl]-9H-Purin-6-Yl}Amino)Ethyl]Amino}-9H-Purin-9-Yl)-4-Hydroxy-2-(Hydroxymethyl)Tetrahydro-3-Furanyl (2S)-2-Amino-4-Methylpentanoate

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Properties Simple | Detailed

Formula C28H39N11O9
IUPAC Name [(2r,3s,4r,5r)-5-[6-[2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-1,3,7-triium-6-yl]amino]ethylamino]purine-1,3,7-triium-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] (2s)-2-amino-4-methyl-pentanoate
Molecular Mass 673.678 g·mol−1
Heat of Formation -1119.2 ± 16.7 kJ·mol−1
Dipole Moment 1.88 ± 1.08 D
Volume 765.5 Å 3
Surface Area 631.55 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.67 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-methyl-valeric acid [(2r,3s,4r,5r)-5-[6-[2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] ester
  • (2s)-2-amino-4-methylpentanoic acid [(2r,3s,4r,5r)-5-[6-[2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-6-purinyl]amino]ethylamino]-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] ester
  • 1,2-di(adenosine-n(6)-yl)ethane-2'(3')-o-l-leucyl derivative
  • [(2r,3s,4r,5r)-5-[6-[2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2s)-2-amino-4-methyl-pentanoate
  • [(2r,3s,4r,5r)-5-[6-[2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] (2s)-2-amino-4-methyl-pentanoate
  • l-leucine, 2'(or 3')-ester with n,n'-1,2-ethanediylbis(adenosine)
CAS Number(s)
  • 64542-53-6
InChIKey MNJRKXZQVIEVOI-RISMBRODSA-N
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