[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[3-Hydroxy-2,2-Dimethyl-3-[2-[2-(2-Phenylacetyl)Sulfanylethylcarbamoyl]Ethylcarbamoyl]Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 7532-39-0]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[3-Hydroxy-2,2-Dimethyl-3-[2-[2-(2-Phenylacetyl)Sulfanylethylcarbamoyl]Ethylcarbamoyl]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-Phenylethanethioate; 2-Phenylethanethioic 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-Phenylethanethioic 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: C₂₉H₄₂N₇O₁₇P₃S
• Molecular Weight: 885.67
• CAS Registry Number: 7532-39-0
• 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)CC2=CC=CC=C2)(C)C)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
• InChIKey: ZIGIFDRJFZYEEQ-CECATXLMSA-N

Properties

• Density: 1.794g/cm³ (Cal.)

References

• (1): Ikuro Abe and Hiroyuki Morita. Structure and function of the chalcone synthase superfamily of plant type III polyketide synthases, Nat. Prod. Rep., 2010, 27, 809.