[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl (18R)-18-Hydroxy-1-(1H-Indol-3-Yl)-19,19-Dimethyl-4,13,17-Trioxo-9-Thia-3,12,16-Triazaicosan-20-Yl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C36H54N9O17P3S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-3-hydroxy-4-[[3-[2-[5-(2-indol-1-ium-3-ylethylamino)-5-oxo-pentyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 1009.850 g·mol−1
Heat of Formation 958.1 ± 16.7 kJ·mol−1
Dipole Moment 13.19 ± 1.08 D
Volume 998.33 Å 3
Surface Area 856.06 Å 2
HOMO Energy -7.96 ± 0.55 eV
LUMO Energy -3.70 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[[5-[2-(1h-indol-3-yl)ethylamino]-5-oxopentyl]thio]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[5-[2-(1h-indol-3-yl)ethylamino]-5-oxo-pentyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[5-[2-(1h-indol-3-yl)ethylamino]-5-oxo-pentyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[[5-[2-(1h-indol-3-yl)ethylamino]-5-keto-pentyl]thio]ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
InChIKey RFOXOYXMKJPZDH-VTINEICCSA-N
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