[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl (2R,3R,4R,5R)-2-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-5-(Hydroxymethyl)Tetrahydro-3-Furanyl Dihydrogen Diphosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C20H26N10O13P2
IUPAC Name [[(1s,2r)-2-[(5e)-4-cyano-5-cyanoimino-imidazol-1-yl]-1-formyl-2-(2-oxovinyloxy)ethoxy]-oxido-phosphoryl] 3-oxoprop-1-ynyl phosphate; (e)-(5-cyano-3-oxaldehydoyl-imidazol-4-ylidene)cyanamide
Molecular Mass 676.427 g·mol−1
Heat of Formation -2415.3 ± 16.7 kJ·mol−1
Dipole Moment 6.26 ± 1.08 D
Volume 671.6 Å 3
Surface Area 506.69 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3r,4r,5r)-2-(6-amino-9-purinyl)-4-hydroxy-5-(hydroxymethyl)-3-tetrahydrofuranyl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine
  • adenosine monophosphate-adenosine
  • ap-a
CAS Number(s)
  • 2596-55-6
InChIKey WCHSQACWYIQTKL-XPWFQUROSA-N
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