[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [[2-[3-[2-Chloroethyl-(4-Formylphenyl)Amino]Propyl-(2-Hydroxyethyl)Amino]Ethoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl] Hydrogen Phosphate
[CAS# 75501-18-7]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [[2-[3-[2-Chloroethyl-(4-Formylphenyl)Amino]Propyl-(2-Hydroxyethyl)Amino]Ethoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl] Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[2-[3-[2-Chloroethyl-(4-Formylphenyl)Amino]Propyl-(2-Hydroxyethyl)Amino]Ethoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [[2-[3-[2-Chloroethyl-(4-Formylphenyl)Amino]Propyl-(2-Hydroxyethyl)Amino]Ethoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methyl [[2-[3-[2-Chloroethyl-(4-Methanoylphenyl)Amino]Propyl-(2-Hydroxyethyl)Amino]Ethoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₆H₃₉ClN₇O₁₅P₃
• Molecular Weight: 818.01
• CAS Registry Number: 75501-18-7
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](OCCN(CCCN(C2=CC=C(C=C2)C=O)CCCl)CCO)(=O)O)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C26H39ClN7O15P3/c27-6-9-33(19-4-2-18(14-36)3-5-19)8-1-7-32(10-12-35)11-13-45-50(39,40)48-52(43,44)49-51(41,42)46-15-20-22(37)23(38)26(47-20)34-17-31-21-24(28)29-16-30-25(21)34/h2-5,14,16-17,20,22-23,26,35,37-38H,1,6-13,15H2,(H,39,40)(H,41,42)(H,43,44)(H2,28,29,30)/t20-,22-,23-,26-/m1/s1
• InChIKey: CJGIJJHZZCCBTH-HUBRGWSESA-N

Properties

• Density: 1.799g/cm³ (Cal.)
• Boiling point: 1063.56°C at 760 mmHg (Cal.)
• Flash point: 597.02°C (Cal.)