S-{1-[5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3lambda⁵,5lambda⁵-Diphosphaheptadecan -17-Yl} (2E,4E)-2,4-Octadienethioate
[CAS# 214769-63-8]

Identification

• Name: S-{1-[5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3lambda⁵,5lambda⁵-Diphosphaheptadecan -17-Yl} (2E,4E)-2,4-Octadienethioate
• Synonyms: (2E,4E)-2,4-Octadiènethioate de S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ⁵ ,5λ⁵-diphosphaheptadécan-17-yle} (non-preferred name); 9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,4E)-1-oxo-2,4-octadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonop entofuranosyl]-; COENZYME A,S-[(3E,5Z)-3,5-OCTADIENOATE] (9CI)
• Molecular Formula: C₂₉H₄₆N₇O₁₇P₃S
• Molecular Weight: 889.70
• CAS Registry Number: 214769-63-8
• SMILES: CCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
• 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/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+
• InChIKey: HOQIPZYVEOMJGX-BLHCBFLLSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Refractive index: 1.672 (Cal.)