[[(2R,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2,4,6-Trinitrophenoxy)Methyl]Oxan-2-Yl] Hydrogen Phosphate
[CAS# 129726-82-5]

Identification

• Name: [[(2R,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2,4,6-Trinitrophenoxy)Methyl]Oxan-2-Yl] Hydrogen Phosphate
• 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-[(2,4,6-Trinitrophenoxy)Methyl]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-[(2,4,6-Trinitrophenoxy)Methyl]-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-[(2,4,6-Trinitrophenoxy)Methyl]Tetrahydropyran-2-Yl] Hydrogen Phosphate
• Molecular Formula: C₂₁H₂₅N₅O₂₃P₂
• Molecular Weight: 777.40
• CAS Registry Number: 129726-82-5
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC3=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C3[N+]([O-])=O)(=O)O)(=O)O)N4C(=O)NC(=O)C=C4
• InChI: 1S/C21H25N5O23P2/c27-12-1-2-23(21(33)22-12)19-16(31)14(29)11(46-19)6-45-50(40,41)49-51(42,43)48-20-17(32)15(30)13(28)10(47-20)5-44-18-8(25(36)37)3-7(24(34)35)4-9(18)26(38)39/h1-4,10-11,13-17,19-20,28-32H,5-6H2,(H,40,41)(H,42,43)(H,22,27,33)/t10-,11-,13+,14-,15+,16-,17-,19-,20-/m1/s1
• InChIKey: RYCWEITWHHIFQJ-WXBZLVOISA-N

Properties

• Density: 2.018g/cm³ (Cal.)