[3-Hydroxy-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)Tetrahydro-2-Furanyl]Methyl 3,4,5-Trihydroxy-6-Methyltetrahydro-2H-Pyran-2-Yl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C16H26N2O15P2
IUPAC Name [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-ium-5-id-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] hydrogen phosphate
Molecular Mass 548.330 g·mol−1
Heat of Formation -3393.6 ± 16.7 kJ·mol−1
Dipole Moment 4.43 ± 1.08 D
Volume 556.29 Å 3
Surface Area 452.12 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -1.50 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] hydrogen phosphate
  • [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methoxy]phosphoryl] [(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl] hydrogen phosphate
  • [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-oxan-2-yl] hydrogen phosphate
  • [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] hydrogen phosphate
InChIKey ZOSQFDVXNQFKBY-LPGAPTBISA-N
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