S-{1-[(2R,3S,4R,5R)-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} (3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanethioate
[CAS# 172787-73-4]

Identification

• Name: S-{1-[(2R,3S,4R,5R)-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} (3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanethioate
• Synonyms: 2-Hydroxyphytanoyl-CoA; α-hydroxyphytanoyl-coa; C07343
• Molecular Formula: C₄₁H₇₄N₇O₁₈P₃S
• Molecular Weight: 1078.05
• CAS Registry Number: 172787-73-4
• SMILES: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3OP(=O)(O)O)C(O)[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: 1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
• InChIKey: WNVFJMYPVBOLKV-PJDIVXIPSA-N

Properties

• Density: 1.525g/cm³ (Cal.)
• Refractive index: 1.627 (Cal.)