(2S)-2-Amino-4-{[(1S)-1-[(2S,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]-2-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)Ethyl]Sulfanyl}Butanoic Acid (Non-Preferred Name)

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Properties Simple | Detailed

Formula C10H33N6O14P3S
IUPAC Name [(2s)-2-[(2s,3s,4r,5r)-5-(5-amino-4h-imidazol-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-methylsulfanyl-ethyl]-[oxido(phosphonatooxy)phosphoryl]oxy-phosphinate; ammonia; dihydrate
Molecular Mass 586.387 g·mol−1
Heat of Formation -3239.5 ± 16.7 kJ·mol−1
Dipole Moment 2.15 ± 1.08 D
Volume 638.78 Å 3
Surface Area 482.49 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.73 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[(1s)-1-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]-2-[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]ethyl]sulfanyl-butanoic acid
  • (2s)-2-amino-4-[(1s)-1-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]ethyl]sulfanyl-butanoic acid
  • (2s)-2-amino-4-[(1s)-1-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]ethyl]sulfanylbutanoic acid
  • (2s)-2-amino-4-[[(1s)-1-[(2s,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]-2-[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]ethyl]thio]butanoic acid
  • (2s)-2-amino-4-[[(1s)-1-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]ethyl]thio]butyric acid
  • (5'-((n-triphosphoamino)methyl)adenosyl)homocysteine
  • 5-tpmah
  • s-(5'(r)-((n-triphosphoamino)methyl)adenosyl)-l-homocysteine
CAS Number(s)
  • 101249-72-3
InChIKey DNDIEDJCTKJQLE-IWABNVMOSA-N
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