[5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [Hydroxy-[2,3,4-Trihydroxy-5-(7-Methyl-8-Methylsulfonyl-2,4-Dioxobenzo[g]Pteridin-10-Yl)Pentoxy]Phosphoryl] Hydrogen Phosphate
[CAS# 149091-08-7]

Identification

• Name: [5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [Hydroxy-[2,3,4-Trihydroxy-5-(7-Methyl-8-Methylsulfonyl-2,4-Dioxobenzo[g]Pteridin-10-Yl)Pentoxy]Phosphoryl] Hydrogen Phosphate
• Synonyms: [5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[2,3,4-Trihydroxy-5-(7-Methyl-8-Methylsulfonyl-2,4-Dioxo-Benzo[G]Pteridin-10-Yl)Pentoxy]Phosphoryl] Hydrogen Phosphate; [5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[2,3,4-Trihydroxy-5-(7-Methyl-8-Methylsulfonyl-2,4-Dioxo-10-Benzo[G]Pteridinyl)Pentoxy]Phosphoryl] Hydrogen Phosphate; [5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[5-(2,4-Diketo-8-Mesyl-7-Methyl-Benzo[G]Pteridin-10-Yl)-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₇H₃₃N₉O₁₇P₂S
• Molecular Weight: 849.62
• CAS Registry Number: 149091-08-7
• SMILES: C1=C([S](C)(=O)=O)C(=CC3=C1N(C2=NC(NC(C2=N3)=O)=O)CC(O)C(O)C(O)CO[P](O[P](OCC4C(O)C(O)C(O4)[N]5C=NC6=C5N=CN=C6N)(O)=O)(=O)O)C
• InChI: 1S/C27H33N9O17P2S/c1-10-3-11-12(4-16(10)56(2,48)49)35(24-18(32-11)25(42)34-27(43)33-24)5-13(37)19(39)14(38)6-50-54(44,45)53-55(46,47)51-7-15-20(40)21(41)26(52-15)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,13-15,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)
• InChIKey: KLHNBGPKXHQYCN-UHFFFAOYSA-N

Properties

• Density: 2.144g/cm³ (Cal.)