Thymidylyl-(5'-3')-thymidylyl-(5'-3')-thymidylyl-(5'-3')-5'-Thymidylic acid
[CAS# 2945-57-5]

Identification

• Name: Thymidylyl-(5'-3')-thymidylyl-(5'-3')-thymidylyl-(5'-3')-5'-Thymidylic acid
• Synonyms: [(2R,3S,5R)-3-[Hydroxy-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-2-Yl]Methoxy]Phosphoryl]Oxy-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-2-Yl]Methyl [(2R,3S,5R)-2-[[Hydroxy-[(2R,3S,5R)-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)-2-(Phosphonooxymethyl)Tetrahydrofuran-3-Yl]Oxy-Phosphoryl]Oxymethyl]-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-3-Yl] Hydrogen Phosphate; [(2R,3S,5R)-3-[Hydroxy-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-2-Tetrahydrofuranyl]Methoxy]Phosphoryl]Oxy-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-2-Tetrahydrofuranyl]Methyl [(2R,3S,5R)-2-[[Hydroxy-[[(2R,3S,5R)-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-2-(Phosphonooxymethyl)-3-Tetrahydrofuranyl]Oxy]Phosphoryl]Oxymethyl]-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-3-Tetrahydrofuranyl] Hydrogen Phosphate; [(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-3-[[(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Tetrahydrofuran-2-Yl]Methyl [(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-2-[[[(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-2-(Phosphonooxymethyl)Tetrahydrofuran-3-Yl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Hydrogen Phosphate
• Molecular Formula: C₄₀H₅₄N₈O₂₉P₄
• Molecular Weight: 1234.80
• CAS Registry Number: 2945-57-5
• SMILES: [C@H]5(O[C@@H]([C@@H](O[P](OC[C@H]2O[C@@H](N1C(=O)NC(=O)C(=C1)C)C[C@@H]2O[P](OC[C@H]4O[C@@H](N3C(=O)NC(=O)C(=C3)C)C[C@@H]4O)(=O)O)(=O)O)C5)CO[P](O[C@@H]7[C@H](O[C@@H](N6C(=O)NC(=O)C(=C6)C)C7)CO[P](=O)(O)O)(=O)O)N8C(=O)NC(=O)C(=C8)C
• InChI: 1S/C40H54N8O29P4/c1-17-9-45(37(54)41-33(17)50)29-5-21(49)25(71-29)13-68-79(61,62)76-23-7-31(47-11-19(3)35(52)43-39(47)56)73-27(23)15-70-81(65,66)77-24-8-32(48-12-20(4)36(53)44-40(48)57)74-28(24)16-69-80(63,64)75-22-6-30(72-26(22)14-67-78(58,59)60)46-10-18(2)34(51)42-38(46)55/h9-12,21-32,49H,5-8,13-16H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,41,50,54)(H,42,51,55)(H,43,52,56)(H,44,53,57)(H2,58,59,60)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1
• InChIKey: BOAPUABTEVWFHM-SJAYXVESSA-N

Properties

• Density: 1.804g/cm³ (Cal.)