Adenosine 5'-(trihydrogen diphosphate), P'-[3-[3-(bromoacetyl)pyridinio]propyl] ester,inner salt
[CAS# 29486-87-1]

Identification

• Name: Adenosine 5'-(trihydrogen diphosphate), P'-[3-[3-(bromoacetyl)pyridinio]propyl] ester,inner salt
• Synonyms: [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] 3-[3-(2-Bromoacetyl)Pyridin-1-Ium-1-Yl]Propyl Phosphate; [[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] 3-[3-(2-Bromo-1-Oxoethyl)-1-Pyridin-1-Iumyl]Propyl Phosphate; [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl] 3-[3-(2-Bromoethanoyl)Pyridin-1-Ium-1-Yl]Propyl Phosphate
• Molecular Formula: C₂₀H₂₅BrN₆O₁₁P₂
• Molecular Weight: 667.30
• CAS Registry Number: 29486-87-1
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](OCCC[N+]2=CC=CC(=C2)C(=O)CBr)([O-])=O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C20H25BrN6O11P2/c21-7-13(28)12-3-1-4-26(8-12)5-2-6-35-39(31,32)38-40(33,34)36-9-14-16(29)17(30)20(37-14)27-11-25-15-18(22)23-10-24-19(15)27/h1,3-4,8,10-11,14,16-17,20,29-30H,2,5-7,9H2,(H3-,22,23,24,31,32,33,34)/t14-,16-,17-,20-/m1/s1
• InChIKey: DGUCVAXIFNJSTB-WVSUBDOOSA-N