[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl (2R,3S,4S,5R,6R)-2-[(1S,2S)-2-Chloro-1-({[(2S,4S)-4-Ethyl-2-Piperidinyl]Carbonyl}Amino)Propyl]-3,5-Dihydroxy-6-(Methylsulfanyl)Tetrahydro-2H-Pyran-4-Yl Hydrogen Phosphate

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Properties Simple | Detailed

Formula C27H43ClN7O11PS
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4s,5r,6r)-2-[(1s,2s)-2-chloro-1-[[(2s,4s)-4-ethylpiperidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyl-tetrahydropyran-4-yl] hydrogen phosphate
Molecular Mass 740.162 g·mol−1
Heat of Formation -2234.0 ± 16.7 kJ·mol−1
Dipole Moment 2.71 ± 1.08 D
Volume 803.7 Å 3
Surface Area 533.83 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-adenylic acid, 3-ester with (2s-trans)-methyl 7-chloro-6,7,8-trideoxy-6-(((4-ethyl-2-piperidinyl)carbonyl)amino)-1-thio-l-threo-alpha-d-galacto-octapyranoside
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [(2r,3s,4s,5r,6r)-2-[(1s,2s)-2-chloro-1-[[[(2s,4s)-4-ethyl-2-piperidinyl]-oxomethyl]amino]propyl]-3,5-dihydroxy-6-(methylthio)-4-tetrahydropyranyl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2r,3s,4s,5r,6r)-2-[(1s,2s)-2-chloro-1-[[(2s,4s)-4-ethylpiperidin-2-yl]carbonylamino]propyl]-3,5-dihydroxy-6-methylsulfanyl-oxan-4-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4s,5r,6r)-2-[(1s,2s)-2-chloro-1-[[(2s,4s)-4-ethylpiperidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-(methylthio)tetrahydropyran-4-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4s,5r,6r)-2-[(1s,2s)-2-chloro-1-[[(2s,4s)-4-ethylpiperidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyl-tetrahydropyran-4-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2r,3s,4s,5r,6r)-2-[(1s,2s)-2-chloro-1-[[(2s,4s)-4-ethylpiperidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hydrogen phosphate
  • pirlimycin adenylate
  • u 63440
  • u-63,440
CAS Number(s)
  • 85643-04-5
InChIKey MEWDZVCNNBUSDP-QSSAZXSKSA-N
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