Deoxy-(Thymidylyl-Adenylyl-Thymidylyl-Adenylic Acid)
[CAS# 39726-35-7]

Identification

• Name: Deoxy-(Thymidylyl-Adenylyl-Thymidylyl-Adenylic Acid)
• Synonyms: [(2R,3S,5R)-2-[2,3-Bis[(2S,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]-2-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-2-Yl]Methoxy]Propyl]-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-3-Yl] (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,5R)-2-[2,3-Bis[(2S,3S,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-2-Tetrahydrofuranyl]-2-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-2-Tetrahydrofuranyl]Methoxy]Propyl]-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-3-Tetrahydrofuranyl] (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,5R)-2-[2,3-Bis[(2S,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]-2-[[(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methoxy]Propyl]-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)Tetrahydrofuran-3-Yl] (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₄₀H₅₁N₁₄O₂₂P₃
• Molecular Weight: 1172.84
• CAS Registry Number: 39726-35-7
• SMILES: [C@@H]3(O[C@@H]([N]1C2=C(N=C1)C(=NC=N2)N)C[C@@H]3O)C(OC[C@H]5O[C@@H](N4C(=O)NC(=O)C(=C4)C)C[C@@H]5O)(C[C@H]7O[C@@H](N6C(=O)NC(=O)C(=C6)C)C[C@@H]7O[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)C[C@H]%10O[C@@H]([N]8C9=C(N=C8)C(=NC=N9)N)C[C@@H]%10O
• InChI: 1S/C40H51N14O22P3/c1-16-9-51(38(60)49-36(16)58)25-4-19(56)24(72-25)11-69-40(31-20(57)5-27(73-31)54-15-48-30-33(42)44-13-46-35(30)54,7-22-18(55)3-26(70-22)53-14-47-29-32(41)43-12-45-34(29)53)8-23-21(74-78(65,66)76-79(67,68)75-77(62,63)64)6-28(71-23)52-10-17(2)37(59)50-39(52)61/h9-10,12-15,18-28,31,55-57H,3-8,11H2,1-2H3,(H,65,66)(H,67,68)(H2,41,43,45)(H2,42,44,46)(H,49,58,60)(H,50,59,61)(H2,62,63,64)/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,31-,40?/m0/s1
• InChIKey: SQPLYZIOCTZFFJ-AYQGZGMKSA-N

Properties

• Density: 2.171g/cm³ (Cal.)