9-[5-O-[Hydroxy[[Hydroxy[3-Hydroxy-2,2-Dimethyl-4-[[3-[[2-[(3-Methyl-1-Oxo-2-Buten-1-Yl)Thio]Ethyl]Amino]-3-Oxopropyl]Amino]-4-Oxobutoxy]Phosphinyl]Oxy]Phosphinyl]-3-O-Phosphonopento Furanosyl]-9H-Purin-6-Amine Lithium Salt (1:1)
[CAS# 108347-83-7]

Identification

• Name: 9-[5-O-[Hydroxy[[Hydroxy[3-Hydroxy-2,2-Dimethyl-4-[[3-[[2-[(3-Methyl-1-Oxo-2-Buten-1-Yl)Thio]Ethyl]Amino]-3-Oxopropyl]Amino]-4-Oxobutoxy]Phosphinyl]Oxy]Phosphinyl]-3-O-Phosphonopento Furanosyl]-9H-Purin-6-Amine Lithium Salt (1:1)
• Synonyms: β-Methylcrotonyl coenzyme A lithium salt; trans-3-Methyl-2-butenoyl Coenzyme- A; β-Methylcrotonyl coenzyme- A lithium salt
• Molecular Formula: C₂₆H₄₂LiN₇O₁₇P₃S
• Molecular Weight: 856.58
• CAS Registry Number: 108347-83-7
• SMILES: [Li].CC(=CC(=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)C
• InChI: 1S/C26H42N7O17P3S.Li/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)
• InChIKey: XFSTZOBMDWRSLY-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)