P(1),P(2)-Bis(O(2'),O(3')-Dibutyryl-6-Mercaptopurine-9 beta-Ribofuranoside)-5'-Pyrophosphate
[CAS# 83385-96-0]

Identification

• Name: P(1),P(2)-Bis(O(2'),O(3')-Dibutyryl-6-Mercaptopurine-9 beta-Ribofuranoside)-5'-Pyrophosphate
• Synonyms: [(2R,3R,4R,5R)-4-Butanoyloxy-2-[[[[(2R,3R,4R,5R)-3,4-Di(Butanoyloxy)-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-3-Yl] Butanoate; Butanoic Acid [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-3,4-Bis(1-Oxobutoxy)-5-(6-Thioxo-3H-Purin-9-Yl)-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-4-(1-Oxobutoxy)-5-(6-Thioxo-3H-Purin-9-Yl)-3-Tetrahydrofuranyl] Ester; Butyric Acid [(2R,3R,4R,5R)-4-Butyryloxy-2-[[[[(2R,3R,4R,5R)-3,4-Dibutyryloxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₃₆H₄₈N₈O₁₇P₂S₂
• Molecular Weight: 990.89
• CAS Registry Number: 83385-96-0
• SMILES: [C@@H]1(OC(=O)CCC)[C@H](OC(=O)CCC)[C@H](O[C@H]1[N]2C3=C(N=C2)C(=S)N=CN3)CO[P](O[P](OC[C@H]6O[C@@H]([N]4C5=C(N=C4)C(=S)N=CN5)[C@H](OC(=O)CCC)[C@@H]6OC(=O)CCC)(O)=O)(O)=O
• InChI: 1S/C36H48N8O17P2S2/c1-5-9-21(45)57-27-19(55-35(29(27)59-23(47)11-7-3)43-17-41-25-31(43)37-15-39-33(25)64)13-53-62(49,50)61-63(51,52)54-14-20-28(58-22(46)10-6-2)30(60-24(48)12-8-4)36(56-20)44-18-42-26-32(44)38-16-40-34(26)65/h15-20,27-30,35-36H,5-14H2,1-4H3,(H,49,50)(H,51,52)(H,37,39,64)(H,38,40,65)/t19-,20-,27-,28-,29-,30-,35-,36-/m1/s1
• InChIKey: GHGJUDDMIJBYBR-IZLPLGNVSA-N

Properties

• Density: 1.71g/cm³ (Cal.)
• Boiling point: 1090.526°C at 760 mmHg (Cal.)
• Flash point: 613.328°C (Cal.)