P(1),P(2)-Bis(6-Mercaptopurine-9 beta-Ribofuranoside)-5'-Pyrophosphate
[CAS# 83385-99-3]

Identification

• Name: P(1),P(2)-Bis(6-Mercaptopurine-9 beta-Ribofuranoside)-5'-Pyrophosphate
• Synonyms: [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methoxy]-3-Hydroxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate; [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-Thioxo-3H-Purin-9-Yl)-2-Tetrahydrofuranyl]Methoxy]-3-Hydroxy-5-(6-Thioxo-3H-Purin-9-Yl)-2-Tetrahydrofuranyl]Methyl Phosphono Hydrogen Phosphate; P(1),P(2)-Bis(6-Mercaptopurine-9 Beta-Ribofuranoside)-5'-Pyrophosphate
• Molecular Formula: C₂₀H₂₄N₈O₁₃P₂S₂
• Molecular Weight: 710.52
• CAS Registry Number: 83385-99-3
• SMILES: [C@@H]4(OC[C@H]3O[C@@H]([N]1C2=C(N=C1)C(=S)N=CN2)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O[C@H]4[N]5C6=C(N=C5)C(=S)N=CN6)CO[P](O[P](O)(O)=O)(O)=O
• InChI: 1S/C20H24N8O13P2S2/c29-11-7(39-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)44)1-37-14-12(30)8(2-38-43(35,36)41-42(32,33)34)40-20(14)28-6-26-10-16(28)22-4-24-18(10)45/h3-8,11-14,19-20,29-31H,1-2H2,(H,35,36)(H,21,23,44)(H,22,24,45)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: LPIKNCIDBJMEJO-XPWFQUROSA-N

Properties

• Density: 2.359g/cm³ (Cal.)
• Boiling point: 1223.401°C at 760 mmHg (Cal.)
• Flash point: 693.688°C (Cal.)