1-Pyrenebutyryl-Coenzyme A
[CAS# 81923-89-9]

Identification

• Name: 1-Pyrenebutyryl-Coenzyme A
• 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] 4-Pyren-1-Ylbutanethioate; 4-(1-Pyrenyl)Butanethioic 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; 4-Pyren-1-Ylbutanethioic 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: C₄₁H₅₀N₇O₁₇P₃S
• Molecular Weight: 1037.86
• CAS Registry Number: 81923-89-9
• SMILES: [C@H](C(NCCC(NCCSC(CCCC2=C4C1=C3C(=CC=C1C=C2)C=CC=C3C=C4)=O)=O)=O)(C(C)(C)CO[P](O[P](OC[C@@H]5[C@H]([C@H]([C@@H](O5)[N]7C6=C(C(=NC=N6)N)N=C7)O)O[P](=O)(O)O)(O)=O)(=O)O)O
• InChI: 1S/C41H50N7O17P3S/c1-41(2,20-62-68(59,60)65-67(57,58)61-19-28-35(64-66(54,55)56)34(51)40(63-28)48-22-47-33-37(42)45-21-46-38(33)48)36(52)39(53)44-16-15-29(49)43-17-18-69-30(50)8-4-5-23-9-10-26-12-11-24-6-3-7-25-13-14-27(23)32(26)31(24)25/h3,6-7,9-14,21-22,28,34-36,40,51-52H,4-5,8,15-20H2,1-2H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t28-,34-,35-,36+,40-/m1/s1
• InChIKey: FXJCVEBQTCSQNB-IJWBJXIQSA-N

Properties

• Density: 1.729g/cm³ (Cal.)