(2S,3S,4R,5R)-3-{[(2S)-2-Amino-3-(4-Methoxyphenyl)Propanoyl]Amino}-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxytetrahydro-2-Furancarboxylic Acid

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Properties Simple | Detailed

Formula C20H23N7O6
IUPAC Name (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid
Molecular Mass 457.440 g·mol−1
Heat of Formation -693.6 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 512.8 Å 3
Surface Area 442.05 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-5-(6-amino-9-purinyl)-4-hydroxy-2-tetrahydrofurancarboxylic acid
  • (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-oxolane-2-carboxylic acid
  • (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid
  • (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
  • 3',5'-dideoxy-5'-carboxy-3'-[[[2-(4-methoxyphenyl)- 1-l-aminoethyl]carbonyl]amino]adenosine
  • beta-d-ribofuranuronic acid, 3-((2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-1-(6-amino-9h-purin-9-yl)-1,3-dideoxy-, (s)-
  • chryscandin
CAS Number(s)
  • 86936-90-5
InChIKey TXYMIIPGRTXESZ-JDZCFQESSA-N
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