5'-O-(Hydroxy{[Hydroxy(Phosphonoamino)Phosphoryl]Oxy}Phosphoryl)-3'-O-[2-(Methylamino)Benzoyl]Guanosine

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Properties Simple | Detailed

Formula C18H24N7O14P3
IUPAC Name [[[[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purine-3,7-diium-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid
Molecular Mass 655.343 g·mol−1
Heat of Formation -2967.4 ± 16.7 kJ·mol−1
Dipole Moment 10.62 ± 1.08 D
Volume 650.74 Å 3
Surface Area 561.36 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy -1.67 ± eV
Point Group Symmetry C1
Synonyms
  • [[[[(2r,3s,4r,5r)-5-(2-amino-6-keto-3h-purin-9-yl)-4-hydroxy-3-(2-methylaminobenzoyl)oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3h-purin-9-yl)-4-hydroxy-3-(2-methylaminobenzoyl)oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3h-purin-9-yl)-4-hydroxy-3-(2-methylaminophenyl)carbonyloxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3h-purin-9-yl)-4-hydroxy-3-[(2-methylaminophenyl)-oxomethoxy]-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
InChIKey ZGTKZICAFACDSP-XNIJJKJLSA-N
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