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} 3-Hydroxy-2-Methylpropanethioate
[CAS# 319440-43-2]

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} 3-Hydroxy-2-Methylpropanethioate
• Synonyms: 3-hydroxy-2-methylpropanoyl-CoA; 3-Hydroxy-2-methylpropionyl-CoA
• Molecular Formula: C₂₅H₄₂N₇O₁₈P₃S
• Molecular Weight: 853.62
• CAS Registry Number: 319440-43-2
• SMILES: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CO
• InChI: 1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
• InChIKey: WWEOGFZEFHPUAM-UHFFFAOYSA-N

Properties

• Density: 1.878g/cm³ (Cal.)
• Refractive index: 1.71 (Cal.)