(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-10,14-Dioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphaicosan-20-Oic Acid 3,5-Dioxide

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Properties Simple | Detailed

Formula C23H38N7O18P3S
IUPAC Name 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]acetic acid
Molecular Mass 825.570 g·mol−1
Heat of Formation -4026.2 ± 16.7 kJ·mol−1
Dipole Moment 10.98 ± 1.08 D
Volume 862.19 Å 3
Surface Area 706.33 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • 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]ethanoic acid
  • 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]acetic acid
  • 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]acetic acid
  • 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]acetic acid
  • carboxymethyl coenzyme *a
  • carboxymethyl-coa
  • carboxymethyl-coenzyme a
  • coenzyme a, carboxymethyl-
  • coenzyme a, s-(carboxymethyl)-
CAS Number(s)
  • 79955-48-9
InChIKey OBUOSIHPWVNVJN-GRFIIANRSA-N
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