2(1H)-Pyrimidinone, 4-Amino-1-(5-O-((((((11β)-11,17-Dihydroxy-3,20-Dioxopregna-1,4-Dien-21-Yl)Oxy)Hydroxyphosphinyl)Oxy)Hydroxyphosphinyl)-β-D-Arabinofuranosyl)-

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Properties Simple | Detailed

Formula C30H41N3O15P2
IUPAC Name [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen phosphate
Molecular Mass 745.605 g·mol−1
Heat of Formation -3156.0 ± 16.7 kJ·mol−1
Dipole Moment 15.41 ± 1.08 D
Volume 792.27 Å 3
Surface Area 613.63 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -1.08 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4s,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] hydrogen phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen phosphate
  • [[(2r,3s,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen phosphate
InChIKey BHVHEUQEPAHXLE-VNVNHPFBSA-N
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