Adenosine 5'-(tetrahydrogen triphosphate), 3'-(2-aminobenzoate)
[CAS# 85287-49-6]

Identification

• Name: Adenosine 5'-(tetrahydrogen triphosphate), 3'-(2-aminobenzoate)
• Synonyms: [(2R,3S,4R,5S)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 2-Aminobenzoate; 2-Aminobenzoic Acid [(2R,3S,4R,5S)-5-(6-Amino-9-Purinyl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Ester; 2-Aminobenzoic Acid [(2R,3S,4R,5S)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₁₇H₂₁N₆O₁₄P₃
• Molecular Weight: 626.31
• CAS Registry Number: 85287-49-6
• SMILES: [C@@H]2(O[C@@H]([C@@H](OC(=O)C1=CC=CC=C1N)[C@H]2O)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C17H21N6O14P3/c18-9-4-2-1-3-8(9)17(25)35-13-10(5-33-39(29,30)37-40(31,32)36-38(26,27)28)34-16(12(13)24)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24H,5,18H2,(H,29,30)(H,31,32)(H2,19,20,21)(H2,26,27,28)/t10-,12-,13-,16+/m1/s1
• InChIKey: ZJPHORHRONZRCV-VSBTWAGUSA-N

Properties

• Density: 2.242g/cm³ (Cal.)
• Boiling point: 1002.381°C at 760 mmHg (Cal.)
• Flash point: 560.02°C (Cal.)