5'-O-[(R)-Hydroxy({5-[(3As,4S,6Ar)-2-Oxohexahydro-1H-Thieno[3,4-D]Imidazol-4-Yl]Pentyl}Oxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C20H30N7O8PS
IUPAC Name 5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 559.533 g·mol−1
Heat of Formation -1502.3 ± 16.7 kJ·mol−1
Dipole Moment 7.79 ± 1.08 D
Volume 604.1 Å 3
Surface Area 517.7 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • ((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl 5-((3as,4s,6ar)-2-oxo-hexahydro-1h-thieno[3,4-d]imidazol-4-yl)pentyl hydrogen phosphate
  • 5-[(3ar,6s,6as)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • 5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentyl [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • 5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
  • 5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • btx
InChIKey KBOGUFFJCBPJEH-SQGSUPJISA-N
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