(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8,20-Trimethyl-10,14,19-Trioxo-2,4,6-Trioxa-11,15-Diaza-3,5-Diphosphahenicosan-21-Oic Acid 3,5-Dioxide

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Properties Simple | Detailed

Formula C26H42N7O19P3
IUPAC Name (2s)-6-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-2-methyl-3-oxo-hexanoic acid
Molecular Mass 849.568 g·mol−1
Heat of Formation -4288.0 ± 16.7 kJ·mol−1
Dipole Moment 5.81 ± 1.08 D
Volume 900.35 Å 3
Surface Area 727.54 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-6-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-2-methyl-3-oxo-hexanoic acid
  • (2s)-6-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-2-methyl-3-oxo-hexanoic acid
  • (2s)-6-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-3-keto-2-methyl-hexanoic acid
  • (2s)-6-[[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]-2-methyl-3-oxohexanoic acid
  • mcd
  • methylmalonyl(carbadethia)-coenzyme a
InChIKey NFOFXPNZJMTBQW-XSSXAYJJSA-N
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