[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-[[[[3-[2-(2-Hexanoylsulfanylethylcarbamoyl)Ethylcarbamoyl]-3-Hydroxy-2,2-Dimethyl-Propoxy]-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 5060-32-2]

Identification

• Name: [(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-[[[[3-[2-(2-Hexanoylsulfanylethylcarbamoyl)Ethylcarbamoyl]-3-Hydroxy-2,2-Dimethyl-Propoxy]-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-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] Hexanethioate; Hexanethioic 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; Hexanethioic 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: C₂₇H₄₆N₇O₁₇P₃S
• Molecular Weight: 865.68
• CAS Registry Number: 5060-32-2
• 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)CCCCC)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
• InChIKey: OEXFMSFODMQEPE-HDRQGHTBSA-N

Properties

• Density: 1.769g/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.