Coenzyme A-S-Tetradecanoate
[CAS# 3130-72-1]

Identification

• Name: Coenzyme A-S-Tetradecanoate
• 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] Tetradecanethioate; Tetradecanethioic 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; Tetradecanethioic 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: C₃₅H₆₂N₇O₁₇P₃S
• Molecular Weight: 977.89
• CAS Registry Number: 3130-72-1
• SMILES: [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@H](O[P](=O)(O)O)[C@H](O3)CO[P](O[P](OCC(C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)O)(C)C)(=O)O)(=O)O)O
• InChI: 1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
• InChIKey: DUAFKXOFBZQTQE-XVDJLSDJSA-N

Properties

• Density: 1.584g/cm³ (Cal.)