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} 3-methyl-2-butenethioate
[CAS# 793193-48-3]

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} 3-methyl-2-butenethioate
• Synonyms: 3-Methylbut-2-enoyl-CoA; 3-Methylcrotonoyl-CoA; 3-methylcrotonyl-CoA
• Molecular Formula: C₂₆H₄₂N₇O₁₇P₃S
• Molecular Weight: 849.63
• CAS Registry Number: 793193-48-3
• 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=C(/C)C
• InChI: 1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1
• InChIKey: BXIPALATIYNHJN-TVCSPYKZSA-N

Properties

• Density: 1.798g/cm³ (Cal.)
• Refractive index: 1.693 (Cal.)