Deoxy-(Thymidylyl-Adenylyl-Adenylyl-Thymidylic Acid)
[CAS# 80460-62-4]

Identification

• Name: Deoxy-(Thymidylyl-Adenylyl-Adenylyl-Thymidylic Acid)
• Synonyms: [(2S,3S,5R)-2-[1-[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methoxy]-1-[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl]-2-[(2R,3S,5R)-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Ethyl]-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-3-Yl] Dihydrogen Phosphate; [(2S,3S,5R)-2-[1-[[(2R,3S,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-2-Tetrahydrofuranyl]Methoxy]-1-[[(2R,3S,5R)-5-(6-Amino-9-Purinyl)-3-Phosphonooxy-2-Tetrahydrofuranyl]Methyl]-2-[(2R,3S,5R)-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-3-Phosphonooxy-2-Tetrahydrofuranyl]Ethyl]-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-3-Tetrahydrofuranyl] Dihydrogen Phosphate; [(2S,3S,5R)-2-[1-[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methoxy]-1-[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl]-2-[(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Ethyl]-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)Tetrahydrofuran-3-Yl] Dihydrogen Phosphate
• Molecular Formula: C₄₀H₅₁N₁₄O₂₂P₃
• Molecular Weight: 1172.84
• CAS Registry Number: 80460-62-4
• SMILES: [C@@H]2(O[C@@H](N1C(=O)NC(=O)C(=C1)C)C[C@@H]2O[P](=O)(O)O)C(OC[C@H]5O[C@@H]([N]3C4=C(N=C3)C(=NC=N4)N)C[C@@H]5O)(C[C@H]8O[C@@H]([N]6C7=C(N=C6)C(=NC=N7)N)C[C@@H]8O[P](=O)(O)O)C[C@H]%10O[C@@H](N9C(=O)NC(=O)C(=C9)C)C[C@@H]%10O[P](=O)(O)O
• InChI: 1S/C40H51N14O22P3/c1-16-9-51(38(58)49-36(16)56)26-4-19(74-77(60,61)62)22(70-26)7-40(31-21(76-79(66,67)68)6-27(73-31)52-10-17(2)37(57)50-39(52)59,69-11-24-18(55)3-25(72-24)53-14-47-29-32(41)43-12-45-34(29)53)8-23-20(75-78(63,64)65)5-28(71-23)54-15-48-30-33(42)44-13-46-35(30)54/h9-10,12-15,18-28,31,55H,3-8,11H2,1-2H3,(H2,41,43,45)(H2,42,44,46)(H,49,56,58)(H,50,57,59)(H2,60,61,62)(H2,63,64,65)(H2,66,67,68)/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,31-,40?/m0/s1
• InChIKey: LURVSHAJGPWUMV-AYQGZGMKSA-N

Properties

• Density: 2.171g/cm³ (Cal.)