Thioinosine Triphosphate Disulfide
[CAS# 41486-94-6]

Identification

• Name: Thioinosine Triphosphate Disulfide
• Synonyms: [(2R,3S,4R,5R)-5-[6-[9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-2-Yl]Purin-6-Yl]Disulfanylpurin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-[[9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-2-Tetrahydrofuranyl]-6-Purinyl]Disulfanyl]-9-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-[9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Oxolan-2-Yl]Purin-6-Yl]Disulfanylpurin-9-Yl]-3,4-Dihydroxy-Oxolan-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₂₀H₂₈N₈O₂₆P₆S₂
• Molecular Weight: 1046.44
• CAS Registry Number: 41486-94-6
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)SSC4=NC=NC5=C4N=C[N]5[C@@H]6O[C@@H]([C@@H](O)[C@H]6O)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O
• InChI: 1S/C20H28N8O26P6S2/c29-11-7(1-47-57(39,40)53-59(43,44)51-55(33,34)35)49-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)61-62-18-10-16(22-4-24-18)28(6-26-10)20-14(32)12(30)8(50-20)2-48-58(41,42)54-60(45,46)52-56(36,37)38/h3-8,11-14,19-20,29-32H,1-2H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,33,34,35)(H2,36,37,38)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: OFAXUOVYBSQQIJ-XPWFQUROSA-N

Properties

• Density: 2.714g/cm³ (Cal.)
• Boiling point: 1391.825°C at 760 mmHg (Cal.)
• Flash point: 795.547°C (Cal.)