2-Octynoyl-Coenzyme A
[CAS# 96448-59-8]

Identification

• Name: 2-Octynoyl-Coenzyme A
• Synonyms: S-[2-[3-[[4-[[[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] Oct-2-Ynethioate; Oct-2-Ynethioic Acid S-[2-[[3-[[4-[[[5-(6
• Molecular Formula: C₂₉H₄₆N₇O₁₇P₃S
• Molecular Weight: 889.70
• CAS Registry Number: 96448-59-8
• SMILES: C1=NC(=C2C(=N1)[N](C=N2)C3C(C(O[P](O)(=O)O)C(O3)CO[P](O[P](OCC(C(C(NCCC(NCCSC(C#CCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)O)N
• InChI: 1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,
• InChIKey: JPHVSRAAJZRNIM-UHFFFAOYSA-N