[(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-[(2R,3R,4R,5R,6R)-3-Hydroxy-6-(Hydroxymethyl)-4,5-Diphosphonooxyoxan-2-Yl]Oxy-5-(Hydroxymethyl)Oxolan-3-Yl] Dihydrogen Phosphate
[CAS# 149091-92-9]

Identification

• Name: [(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-[(2R,3R,4R,5R,6R)-3-Hydroxy-6-(Hydroxymethyl)-4,5-Diphosphonooxyoxan-2-Yl]Oxy-5-(Hydroxymethyl)Oxolan-3-Yl] Dihydrogen Phosphate
• Synonyms: [(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-[(2R,3R,4R,5R,6R)-3-Hydroxy-6-(Hydroxymethyl)-4,5-Diphosphonooxy-Tetrahydropyran-2-Yl]Oxy-5-(Hydroxymethyl)Tetrahydrofuran-3-Yl] Dihydrogen Phosphate; [(2R,3R,4R,5R)-2-(6-Amino-9-Purinyl)-4-[[(2R,3R,4R,5R,6R)-3-Hydroxy-6-(Hydroxymethyl)-4,5-Diphosphonooxy-2-Tetrahydropyranyl]Oxy]-5-(Hydroxymethyl)-3-Tetrahydrofuranyl] Dihydrogen Phosphate; [(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-[(2R,3R,4R,5R,6R)-3-Hydroxy-6-Methylol-4,5-Diphosphonooxy-Tetrahydropyran-2-Yl]Oxy-5-Methylol-Tetrahydrofuran-3-Yl] Dihydrogen Phosphate
• Molecular Formula: C₁₆H₂₆N₅O₁₈P₃
• Molecular Weight: 669.33
• CAS Registry Number: 149091-92-9
• 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)CO)O[P](=O)(O)O)O)[C@H](O4)CO)O[P](=O)(O)O
• InChI: 1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1
• InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N

Properties

• Density: 2.529g/cm³ (Cal.)
• Boiling point: 1155.606°C at 760 mmHg (Cal.)
• Flash point: 652.687°C (Cal.)