(2R)-2-Amino-6-({[(2S,3R)-3-Methyl-2-Pyrrolidinyl]Carbonyl}Amino)Hexanoyl [(2S,3R,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Hydrogen Phosphate

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Properties Simple | Detailed

Formula C22H35N8O9P
IUPAC Name [[(2s,3r,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2r)-2-amino-6-[[(2s,3r)-3-methylpyrrolidine-2-carbonyl]amino]hexanoate
Molecular Mass 586.535 g·mol−1
Heat of Formation -1747.3 ± 16.7 kJ·mol−1
Dipole Moment 6.98 ± 1.08 D
Volume 655.67 Å 3
Surface Area 568.33 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-amino-6-[[(2s,3r)-3-methylpyrrolidine-2-carbonyl]amino]hexanoic acid [[(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] ester
  • (2r)-2-amino-6-[[[(2s,3r)-3-methyl-2-pyrrolidinyl]-oxomethyl]amino]hexanoic acid [[(2s,3r,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] ester
  • [[(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2r)-2-amino-6-[[(2s,3r)-3-methylpyrrolidin-2-yl]carbonylamino]hexanoate
  • [[(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2r)-2-amino-6-[[(2s,3r)-3-methylpyrrolidine-2-carbonyl]amino]hexanoate
  • yly
InChIKey MLNCIGVKMPQTPJ-CWEHIGOWSA-N
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