[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl (15R)-1-(5-Bromo-1H-Indol-3-Yl)-15-Hydroxy-16,16-Dimethyl-4,10,14-Trioxo-6-Thia-3,9,13-Triazaheptadecan-17-Yl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C33H47BrN9O17P3S
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)-4-[[3-[2-[2-[2-(5-bromoindol-1-ium-3a-id-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 1046.667 g·mol−1
Heat of Formation -3631.2 ± 16.7 kJ·mol−1
Dipole Moment 14.86 ± 1.08 D
Volume 1068.04 Å 3
Surface Area 891.88 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [[(3r)-4-[[3-[2-[[2-[2-(5-bromo-1h-indol-3-yl)ethylamino]-2-oxoethyl]thio]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3r)-4-[[3-[2-[2-[2-(5-bromo-1h-indol-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [[(3r)-4-[[3-[2-[2-[2-(5-bromo-1h-indol-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [[(3r)-4-[[3-[2-[[2-[2-(5-bromo-1h-indol-3-yl)ethylamino]-2-keto-ethyl]thio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
InChIKey BBDVCGJBELWXIQ-GMHMEAMDSA-N
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Elements C H O N P S Br