(2S)-2-{(3R,5S,9R)-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-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3Lambda~5~,5Lambda~5~-Diphosphaicosan-20-Yl}-2-Hydroxysuccinic Acid

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Properties Simple | Detailed

Formula C27H44N7O21P3S
IUPAC Name (2s)-2-[2-[2-[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]ethylsulfanyl]ethyl]-2-hydroxy-butanedioic acid
Molecular Mass 927.659 g·mol−1
Heat of Formation -1152.2 ± 16.7 kJ·mol−1
Dipole Moment 3.98 ± 1.08 D
Volume 849.49 Å 3
Surface Area 618.54 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -2.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[2-[2-[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]ethylsulfanyl]ethyl]-2-hydroxy-butanedioic acid
  • (2s)-2-[2-[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]ethyl]-2-hydroxy-butanedioic acid
  • (2s)-2-[2-[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]ethylthio]ethyl]-2-hydroxy-succinic acid
  • (2s)-2-[2-[2-[[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]ethylthio]ethyl]-2-hydroxybutanedioic acid
  • cic
  • citryl-thioether-coenzyme *a
InChIKey VPFUWJMPUQBRCJ-QVYRMQCDSA-N
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