S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethylbutanoyl]Amino]Propanoylamino]Ethyl] (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-Tetraenethioate
[CAS# 17046-56-9]

Identification

• Name: S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethylbutanoyl]Amino]Propanoylamino]Ethyl] (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-Tetraenethioate
• 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] (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-Tetraenethioate; (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-Tetraenethioic 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; (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-Tetraenethioic 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: C₄₁H₆₆N₇O₁₇P₃S
• Molecular Weight: 1053.99
• CAS Registry Number: 17046-56-9
• 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)CCC\C=C/C/C=C\C/C=C\C\C=C/CCCCC)(C)C)(O)=O)(O)=O)[N]3C2=NC=NC(=C2N=C3)N
• InChI: 1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36?,40-/m1/s1
• InChIKey: JDEPVTUUCBFJIW-VALPFLJOSA-N

Properties

• Density: 1.478g/cm³ (Cal.)