(7R,12S)-12-Amino-7-[(2S,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]-1,1,3,5-Tetrahydroxy-4,6-Dioxa-9-Thia-2-Aza-1,3,5-Triphosphatridecan-13-Oic Acid 1,3,5-Trioxide (Non-Preferred Name)

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Properties Simple | Detailed

Formula C15H26N7O14P3S
IUPAC Name (2s)-2-amino-4-[(2r)-2-[(2s,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxy-ethyl]sulfanyl-butanoic acid
Molecular Mass 653.392 g·mol−1
Heat of Formation -3196.5 ± 16.7 kJ·mol−1
Dipole Moment 5.76 ± 1.08 D
Volume 664.18 Å 3
Surface Area 504.94 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -1.44 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[(2r)-2-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxy-ethyl]sulfanyl-butanoic acid
  • (2s)-2-amino-4-[(2r)-2-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxy-ethyl]sulfanyl-butanoic acid
  • (2s)-2-amino-4-[(2r)-2-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxyethyl]sulfanylbutanoic acid
  • (2s)-2-amino-4-[[(2r)-2-[(2s,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxyethyl]thio]butanoic acid
  • (2s)-2-amino-4-[[(2r)-2-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxy-ethyl]thio]butyric acid
  • 5'-((homocysteinyl)methyl)adenosine 5'-(beta,gamma-imidotriphosphate)
  • 5'-hcmait
CAS Number(s)
  • 109214-84-8
InChIKey FBOLNTODBBAPDR-KEPZVFJZSA-N
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