[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[(3R)-3-Hydroxy-2,2-Dimethyl-3-[2-[2-(2-Methylpropanoylsulfanyl)Ethylcarbamoyl]Ethylcarbamoyl]Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 15621-60-0]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[(3R)-3-Hydroxy-2,2-Dimethyl-3-[2-[2-(2-Methylpropanoylsulfanyl)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-Methylpropanethioate; 2-Methylpropanethioic 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-Methylpropanethioic 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: C₂₅H₄₂N₇O₁₇P₃S
• Molecular Weight: 837.62
• CAS Registry Number: 15621-60-0
• SMILES: C1=NC3=C([N]1C2C(C(O[P](O)(=O)O)C(O2)CO[P](O[P](OCC(C(C(NCCC(NCCSC(C(C)C)=O)=O)=O)O)(C)C)(O)=O)(O)=O)O)N=CN=C3N
• InChI: 1S/C25H42N7O17P3S/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/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
• InChIKey: AEWHYWSPVRZHCT-UHFFFAOYSA-N

Properties

• Density: 1.835g/cm³ (Cal.)