4-Azidobenzoyl-Coenzyme A
[CAS# 63550-94-7]

Identification

• Name: 4-Azidobenzoyl-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-Azidobenzenecarbothioate; 4-Azidobenzenecarbothioic 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-Azidothiobenzoic 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: C₂₈H₃₉N₁₀O₁₇P₃S
• Molecular Weight: 912.65
• CAS Registry Number: 63550-94-7
• SMILES: [N+](=NC4=CC=C(C(SCCNC(=O)CCNC(=O)[C@H](O)C(CO[P](O[P](OC[C@H]3O[C@@H]([N]1C2=C(N=C1)C(=NC=N2)N)[C@H](O)[C@@H]3O[P](=O)(O)O)(=O)O)(=O)O)(C)C)=O)C=C4)=[N-]
• InChI: 1S/C28H39N10O17P3S/c1-28(2,22(41)25(42)32-8-7-18(39)31-9-10-59-27(43)15-3-5-16(6-4-15)36-37-30)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(40)26(53-17)38-14-35-19-23(29)33-13-34-24(19)38/h3-6,13-14,17,20-22,26,40-41H,7-12H2,1-2H3,(H,31,39)(H,32,42)(H,47,48)(H,49,50)(H2,29,33,34)(H2,44,45,46)/t17-,20-,21-,22+,26-/m1/s1
• InChIKey: RHPFXRVQBZPHGR-TYHXJLICSA-N