3'-Deoxy-N,N-Dimethyl-3'-[(O-Methyl-L-Tyrosyl)Amino]Adenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C22H30N7O8P
IUPAC Name [(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purine-1,3,7-triium-9-yl]-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 551.489 g·mol−1
Heat of Formation -1386.2 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 613.3 Å 3
Surface Area 519.25 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-5-(6-dimethylamino-9-purinyl)-4-hydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-dimethylaminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-dimethylaminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChIKey NYICMZBLMICLBS-NVWDDTSBSA-N
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