(9R,20R)-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-18-Thia-11,15-Diaza-3,5-Diphosphahenicosan-21-Oic Acid 3,5-Dioxide

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Properties Simple | Detailed

Formula C25H40N7O19P3S
IUPAC Name (2r)-3-[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]-2-methyl-3-oxo-propanoic acid
Molecular Mass 867.607 g·mol−1
Heat of Formation -4245.2 ± 16.7 kJ·mol−1
Dipole Moment 1.62 ± 1.08 D
Volume 887.26 Å 3
Surface Area 719.43 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-3-[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]-2-methyl-3-oxo-propanoic acid
  • (2r)-3-[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]-2-methyl-3-oxo-propanoic acid
  • (2r)-3-[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]-3-keto-2-methyl-propionic acid
  • (2r)-3-[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]-2-methyl-3-oxopropanoic acid
  • 3'-phosphoadenosine 5'-{3-[(3r)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2r)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-N
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