9-[5-O-[Hydroxy[[Hydroxy[3-Hydroxy-2,2-Dimethyl-4-Oxo-4-[[3-Oxo-3-[[2-[(2-Phenylacetyl)Thio]Ethyl]Amino]Propyl]Amino]Butoxy]Phosphinyl]Oxy]Phosphinyl]-3-O-Phosphonopentofuranosyl]-9H-Purin-6-Amine Lithium Salt (1:1)
[CAS# 108321-26-2]

Identification

• Name: 9-[5-O-[Hydroxy[[Hydroxy[3-Hydroxy-2,2-Dimethyl-4-Oxo-4-[[3-Oxo-3-[[2-[(2-Phenylacetyl)Thio]Ethyl]Amino]Propyl]Amino]Butoxy]Phosphinyl]Oxy]Phosphinyl]-3-O-Phosphonopentofuranosyl]-9H-Purin-6-Amine Lithium Salt (1:1)
• Synonyms: phenyl acetyl Coa; Phenylacetyl coenzyme A lithium salt; Phenylacetyl coenzyme- A lithium salt
• Molecular Formula: C₂₉H₄₂LiN₇O₁₇P₃S
• Molecular Weight: 892.61
• CAS Registry Number: 108321-26-2
• SMILES: [Li].CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4)O
• InChI: 1S/C29H42N7O17P3S.Li/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36;/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)
• InChIKey: PQZFFEIEACTQRR-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)