[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[(3R)-3-Hydroxy-3-[2-[2-(2-Hydroxypropanoylsulfanyl)Ethylcarbamoyl]Ethylcarbamoyl]-2,2-Dimethyl-Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 1926-57-4]

Identification

• Name: [(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[(3R)-3-Hydroxy-3-[2-[2-(2-Hydroxypropanoylsulfanyl)Ethylcarbamoyl]Ethylcarbamoyl]-2,2-Dimethyl-Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
• Synonyms: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-Hydroxypropanethioate; 2-Hydroxypropanethioic Acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-Hydroxypropanethioic Acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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: C₂₄H₄₀N₇O₁₈P₃S
• Molecular Weight: 839.60
• CAS Registry Number: 1926-57-4
• SMILES: [C@H]1(O[C@@H]([C@@H](O[P](=O)(O)O)[C@H]1O)CO[P](O[P](OCC([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)C)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1
• InChIKey: VIWKEBOLLIEAIL-FBMOWMAESA-N

Properties

• Density: 1.915g/cm³ (Cal.)