[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-[[[[3-[2-(2-Benzoylsulfanylethylcarbamoyl)Ethylcarbamoyl]-3-Hydroxy-2,2-Dimethyl-Propoxy]-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 6756-74-7]

Identification

• Name: [(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-[[[[3-[2-(2-Benzoylsulfanylethylcarbamoyl)Ethylcarbamoyl]-3-Hydroxy-2,2-Dimethyl-Propoxy]-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-Oxolan-3-Yl]Oxyphosphonic Acid
• Synonyms: S-[2-[3-[[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] Benzenecarbothioate; Benzenecarbothioic Acid S-[2-[[3-[[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; Thiobenzoic Acid S-[2-[3-[[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: C₂₈H₄₀N₇O₁₇P₃S
• Molecular Weight: 871.64
• CAS Registry Number: 6756-74-7
• SMILES: [C@H]1(O[P](O)(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO[P](O[P](OCC(C(O)C(=O)NCCC(=O)NCCSC(=O)C2=CC=CC=C2)(C)C)(O)=O)(O)=O)[N]4C3=NC=NC(=C3N=C4)N
• InChI: 1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1
• InChIKey: VEVJTUNLALKRNO-VBDPZXIHSA-N

Properties

• Density: 1.825g/cm³ (Cal.)