Tiglyl-Coenzyme A
[CAS# 6247-62-7]

Identification

• Name: Tiglyl-Coenzyme A
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethylbutanoyl]Amino]Propanoylamino]Ethyl] (E)-2-Methylbut-2-Enethioate; 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] 2-Methylbut-2-Enethioate; 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] (E)-2-Methylbut-2-Enethioate
• Molecular Formula: C₂₆H₄₂N₇O₁₇P₃S
• Molecular Weight: 849.64
• CAS Registry Number: 6247-62-7
• SMILES: C2=NC1=C(N=CN=C1[N]2C3OC(C(O[P](=O)(O)O)C3O)CO[P](O[P](OCC(C(O)C(=O)NCCC(=O)NCCSC(=O)C(=C/C)/C)(C)C)(=O)O)(=O)O)N
• InChI: 1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+
• InChIKey: PMWATMXOQQZNBX-LHHJGKSTSA-N