[(2R,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-[Hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-Phosphoryl]Oxy-Phosphinic Acid
[CAS# 4220-91-1]

Identification

• Name: [(2R,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-[Hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-Phosphoryl]Oxy-Phosphinic Acid
• Synonyms: [[(2R,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] Hydrogen Phosphate; [[(2R,3S,4R,5R)-5-(2,4-Dioxo-1-Pyrimidinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl] Hydrogen Phosphate; [[(2R,3S,4R,5R)-5-(2,4-Diketopyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl] Hydrogen Phosphate
• Molecular Formula: C₁₅H₂₄N₂O₁₇P₂
• Molecular Weight: 566.31
• CAS Registry Number: 4220-91-1
• SMILES: [C@H]2(N1C(NC(C=C1)=O)=O)[C@@H]([C@H](O)[C@H](O2)CO[P](O[P](O[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O)(=O)O)(=O)O)O
• InChI: 1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
• InChIKey: HSCJRCZFDFQWRP-ABVWGUQPSA-N

Properties

• Density: 1.978g/cm³ (Cal.)

References

• (1): Pesnot et al.. Structural and mechanistic basis for a new mode of glycosyltransferase inhibition, Nature Chemical Biology, 2010