[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[3-Hydroxy-2,2-Dimethyl-3-[2-[2-(2-Methylprop-2-Enoylsulfanyl)Ethylcarbamoyl]Ethylcarbamoyl]Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 6008-91-9]

Identification

• Name: [(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[3-Hydroxy-2,2-Dimethyl-3-[2-[2-(2-Methylprop-2-Enoylsulfanyl)Ethylcarbamoyl]Ethylcarbamoyl]Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] 2-Methylprop-2-Enethioate; 2-Methylprop-2-Enethioic Acid S-[2-[[3-[[4-[[[5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; 2-Methylprop-2-Enethioic Acid S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₂₅H₄₀N₇O₁₇P₃S
• Molecular Weight: 835.61
• CAS Registry Number: 6008-91-9
• SMILES: C2=NC1=C(N=CN=C1[N]2C3OC(C(O[P](=O)(O)O)C3O)CO[P](O[P](OCC(C(O)C(=O)NCCC(=O)NCCSC(=O)C(=C)C)(C)C)(=O)O)(=O)O)N
• InChI: 1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
• InChIKey: NPALUEYCDZWBOV-UHFFFAOYSA-N

Properties

• Density: 1.831g/cm³ (Cal.)