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} Benzenecarbothioate - Lithium (1:1)
[CAS# 102185-37-5]

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} Benzenecarbothioate - Lithium (1:1)
• Synonyms: Benzoyl coenzyme A lithium salt
• Molecular Formula: C₂₈H₄₀LiN₇O₁₇P₃S
• Molecular Weight: 878.58
• CAS Registry Number: 102185-37-5
• SMILES: [LiH].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)c4ccccc4)O
• InChI: 1S/C28H40N7O17P3S.Li.H/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)
• InChIKey: HBWPXONQNHVILU-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)