Thymidine 5'-(trihydrogen diphosphate) P'-anhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid
[CAS# 69564-70-1]

Identification

• Name: Thymidine 5'-(trihydrogen diphosphate) P'-anhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid
• Synonyms: N-[[4-(2-Chloroethyl-Methyl-Amino)Phenyl]Methyl]-[Hydroxy-[Hydroxy-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)Tetrahydrofuran-2-Yl]Methoxy]Phosphoryl]Oxy-Phosphoryl]Oxy-Phosphonamidic Acid; N-[[4-(2-Chloroethyl-Methylamino)Phenyl]Methyl]-[Hydroxy-[Hydroxy-[[(2R,3S,5R)-3-Hydroxy-5-(5-Methyl-2,4-Dioxo-1-Pyrimidinyl)-2-Tetrahydrofuranyl]Methoxy]Phosphoryl]Oxyphosphoryl]Oxyphosphonamidic Acid; N-[4-(2-Chloroethyl-Methyl-Amino)Benzyl]-[[[(2R,3S,5R)-5-(2,4-Diketo-5-Methyl-Pyrimidin-1-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-Phosphonamidic Acid
• Molecular Formula: C₂₀H₃₀ClN₄O₁₃P₃
• Molecular Weight: 662.85
• CAS Registry Number: 69564-70-1
• SMILES: [C@H]1(O[C@@H]([C@@H](O)C1)CO[P](O[P](O[P](=O)(O)NCC2=CC=C(N(CCCl)C)C=C2)(=O)O)(=O)O)N3C(=O)NC(=O)C(=C3)C
• InChI: 1S/C20H30ClN4O13P3/c1-13-11-25(20(28)23-19(13)27)18-9-16(26)17(36-18)12-35-40(31,32)38-41(33,34)37-39(29,30)22-10-14-3-5-15(6-4-14)24(2)8-7-21/h3-6,11,16-18,26H,7-10,12H2,1-2H3,(H,31,32)(H,33,34)(H2,22,29,30)(H,23,27,28)/t16-,17+,18+/m0/s1
• InChIKey: NXVIQUITOGXSDJ-RCCFBDPRSA-N

Properties

• Density: 1.636g/cm³ (Cal.)