Adenosine triphosphate-gamma-4-(N-2-chloroethyl-N-methylamino)benzylamidate
[CAS# 57835-10-6]

Identification

• Name: Adenosine triphosphate-gamma-4-(N-2-chloroethyl-N-methylamino)benzylamidate
• Synonyms: [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-N-[[4-(2-Chloroethyl-Methyl-Amino)Phenyl]Methyl]Phosphonamidic Acid; [[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-N-[[4-(2-Chloroethyl-Methylamino)Phenyl]Methyl]Phosphonamidic Acid; [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-N-[4-(2-Chloroethyl-Methyl-Amino)Benzyl]Phosphonamidic Acid
• Molecular Formula: C₂₀H₂₉ClN₇O₁₂P₃
• Molecular Weight: 687.86
• CAS Registry Number: 57835-10-6
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](=O)(O)NCC2=CC=C(N(CCCl)C)C=C2)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C20H29ClN7O12P3/c1-27(7-6-21)13-4-2-12(3-5-13)8-26-41(31,32)39-43(35,36)40-42(33,34)37-9-14-16(29)17(30)20(38-14)28-11-25-15-18(22)23-10-24-19(15)28/h2-5,10-11,14,16-17,20,29-30H,6-9H2,1H3,(H,33,34)(H,35,36)(H2,22,23,24)(H2,26,31,32)/t14-,16-,17-,20-/m1/s1
• InChIKey: CLFQVMWOGTYGOS-WVSUBDOOSA-N

Properties

• Density: 1.961g/cm³ (Cal.)
• Boiling point: 981.907°C at 760 mmHg (Cal.)
• Flash point: 547.638°C (Cal.)