Adenosine5'-(Tetrahydrogen Triphosphate) P''-[1-(2-Nitrophenyl)Ethyl] Ester
[CAS# 67030-27-7]

Identification

• Name: Adenosine5'-(Tetrahydrogen Triphosphate) P''-[1-(2-Nitrophenyl)Ethyl] Ester
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₁₈H₂₃N₆O₁₅P₃
• Molecular Weight: 656.33
• CAS Registry Number: 67030-27-7
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](OC(C2=C([N+]([O-])=O)C=CC=C2)C)(=O)O)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C18H23N6O15P3/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t9?,12-,14-,15-,18-/m1/s1
• InChIKey: UOLVQBSMMHANLG-XZNUSECASA-N

Properties

• Density: 2.147g/cm³ (Cal.)
• Boiling point: 979.059°C at 760 mmHg (Cal.)
• Flash point: 545.915°C (Cal.)