[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)-4-Phosphonooxyoxolan-3-Yl]Oxy-5-Hydroxy-3,4-Diphosphonooxyoxan-2-Yl]Methyl Acetate
[CAS# 149091-93-0]

Identification

• Name: [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)-4-Phosphonooxyoxolan-3-Yl]Oxy-5-Hydroxy-3,4-Diphosphonooxyoxan-2-Yl]Methyl Acetate
• Synonyms: [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)-4-Phosphonooxy-Tetrahydrofuran-3-Yl]Oxy-5-Hydroxy-3,4-Diphosphonooxy-Tetrahydropyran-2-Yl]Methyl Acetate; Acetic Acid [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5R)-5-(6-Amino-9-Purinyl)-2-(Hydroxymethyl)-4-Phosphonooxy-3-Tetrahydrofuranyl]Oxy]-5-Hydroxy-3,4-Diphosphonooxy-2-Tetrahydropyranyl]Methyl Ester; Acetic Acid [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-2-Methylol-4-Phosphonooxy-Tetrahydrofuran-3-Yl]Oxy-5-Hydroxy-3,4-Diphosphonooxy-Tetrahydropyran-2-Yl]Methyl Ester
• Molecular Formula: C₁₈H₂₈N₅O₁₉P₃
• Molecular Weight: 711.36
• CAS Registry Number: 149091-93-0
• SMILES: [C@H]4([N]2C1=NC=NC(=C1N=C2)N)[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[P](=O)(O)O)[C@@H]([C@H](O3)COC(=O)C)O[P](=O)(O)O)O)[C@H](O4)CO)O[P](=O)(O)O
• InChI: 1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1
• InChIKey: ZYMMXLQDBUGSID-WKGHCRPTSA-N

Properties

• Density: 2.354g/cm³ (Cal.)
• Boiling point: 1120.702°C at 760 mmHg (Cal.)
• Flash point: 631.578°C (Cal.)