(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonatooxy)Tetrahydro-2-Furanyl]-9,21-Dihydroxy-8,8,21-Trimethyl-3,5-Dioxido-10,14,19-Trioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphatricosan-23-Oate 3,5-Dioxide

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Properties Simple | Detailed

Formula C27H44N7O20P3S
IUPAC Name (3s)-5-[2-[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]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
Molecular Mass 911.659 g·mol−1
Heat of Formation -3425.9 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 947.54 Å 3
Surface Area 770.25 Å 2
Point Group Symmetry C1
Synonyms
  • (3s)-5-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphato-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-3-hydroxy-5-keto-3-methyl-valerate
  • (3s)-5-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoate
  • (3s)-5-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoate
  • (3s)-5-[2-[[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonatooxy-2-tetrahydrofuranyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-3-hydroxy-3-methyl-5-oxopentanoate
  • (s)-hmg-coa
InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-I
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