[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] 5-[(3As,4S,6Ar)-2-Oxo-1,3,3A,4,6,6A-Hexahydrothieno[3,4-D]Imidazol-4-Yl]Pentanoate

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Properties Simple | Detailed

Formula C20H28N7O9PS
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Molecular Mass 573.517 g·mol−1
Heat of Formation -1740.3 ± 16.7 kJ·mol−1
Dipole Moment 6.37 ± 1.08 D
Volume 609.22 Å 3
Surface Area 466.96 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[(3ar,6s,6as)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] ester
  • 5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] ester
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoate
InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N
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