2'-Deoxyadenylyl(3'-5')Thymidylyl(3'-5')Deoxyguanosylyl(3'-5')Thymidine
[CAS# 80565-17-9]

Identification

• Name: 2'-Deoxyadenylyl(3'-5')Thymidylyl(3'-5')Deoxyguanosylyl(3'-5')Thymidine
• Synonyms: [(2S,3S,5R)-2-[1-[[(2R,3S,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy]-1-[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-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-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy]-1-[[(2R,3S,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-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-(2-Amino-6-Keto-3H-Purin-9-Yl)-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy]-1-[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-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: C₄₀H₅₁N₁₄O₂₃P₃
• Molecular Weight: 1188.84
• CAS Registry Number: 80565-17-9
• SMILES: [C@@H]2(O[C@@H](N1C=C(C(=O)NC1=O)C)C[C@@H]2O[P](O)(O)=O)C(OC[C@H]5O[C@@H]([N]3C4=C(N=C3)C(=O)N=C(N4)N)C[C@@H]5O[P](O)(O)=O)(C[C@H]7O[C@@H](N6C=C(C(=O)NC6=O)C)C[C@@H]7O[P](O)(O)=O)C[C@H]%10O[C@@H]([N]9C8=NC=NC(=C8N=C9)N)C[C@@H]%10O
• InChI: 1S/C40H51N14O23P3/c1-15-9-51(38(59)49-34(15)56)25-4-18(75-78(61,62)63)22(72-25)8-40(7-21-17(55)3-24(71-21)53-13-45-28-31(41)43-12-44-32(28)53,30-20(77-80(67,68)69)6-26(74-30)52-10-16(2)35(57)50-39(52)60)70-11-23-19(76-79(64,65)66)5-27(73-23)54-14-46-29-33(54)47-37(42)48-36(29)58/h9-10,12-14,17-27,30,55H,3-8,11H2,1-2H3,(H2,41,43,44)(H,49,56,59)(H,50,57,60)(H2,61,62,63)(H2,64,65,66)(H2,67,68,69)(H3,42,47,48,58)/t17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,30-,40?/m0/s1
• InChIKey: KJHUZEWFUDHFOB-NZRMLTGDSA-N

Properties

• Density: 2.212g/cm³ (Cal.)