[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dioxido-Tetrahydrofuran-2-Yl]Methoxy-Oxido-Phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(Azepan-1-Yl)-2-Oxo-1-Phenyl-Ethyl]-4-Thioxo-Pyrazolo[3,4-D]Pyrimidin-2-Yl]-3-Carbamoyl-4H-Pyridin-1-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphate

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Properties Simple | Detailed

Formula C40H44N12O15P2S----
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dioxidooxolan-2-yl]methoxy-oxidophosphoryl] [(2r,3s,4r,5r)-5-[(4s)-4-[5-[(1s)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4h-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Molecular Mass 1026.861 g·mol−1
Heat of Formation 3766.8 ± 16.7 kJ·mol−1
Dipole Moment 35.24 ± 1.08 D
Volume 988.68 Å 3
Surface Area 787.94 Å 2
HOMO Energy -7.67 ± 0.55 eV
LUMO Energy -3.58 ± eV
Point Group Symmetry C1
Synonyms
  • 1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct
  • [(2r,3s,4r,5r)-5-[(4s)-3-aminocarbonyl-4-[5-[(1s)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-sulfanylidene-pyrazolo[3,4-d]pyrimidin-2-yl]-4h-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dioxido-oxolan-2-yl]methoxy-oxido-phosphoryl] phosphate
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dioxido-2-tetrahydrofuranyl]methoxy-oxidophosphoryl] [(2r,3s,4r,5r)-5-[(4s)-4-[5-[(1s)-2-(1-azepanyl)-2-oxo-1-phenylethyl]-4-thioxo-2-pyrazolo[3,4-d]pyrimidinyl]-3-carbamoyl-4h-pyridin-1-yl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2r,3s,4r,5r)-5-[(4s)-4-[5-[(1s)-2-(azepan-1-yl)-2-keto-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4h-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
InChIKey XHBACRZQFHLVAV-LFFSAXSQSA-L
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