[5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl] hydrogen phosphate
[CAS# 104324-33-6]

Identification

• Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-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-2,4,8-Trioxo-1H-Pyrimido[4,5-B]Quinolin-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-2,4,8-Trioxo-1H-Pyrimido[4,5-B]Quinolin-10-Yl)Pentoxy]Phosphoryl] Hydrogen Phosphate; [5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[2,3,4-Trihydroxy-5-(2,4,8-Triketo-7-Methyl-1H-Pyrimido[4,5-B]Quinolin-10-Yl)Pentoxy]Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₇H₃₂N₈O₁₆P₂
• Molecular Weight: 786.54
• CAS Registry Number: 104324-33-6
• SMILES: C2=NC1=C(N=CN=C1[N]2C3OC(C(O)C3O)CO[P](O[P](OCC(O)C(O)C(O)CN5C4=CC(=O)C(=CC4=CC6=C5NC(=O)NC6=O)C)(O)=O)(O)=O)N
• InChI: 1S/C27H32N8O16P2/c1-10-2-11-3-12-23(32-27(43)33-25(12)42)34(13(11)4-14(10)36)5-15(37)19(39)16(38)6-48-52(44,45)51-53(46,47)49-7-17-20(40)21(41)26(50-17)35-9-31-18-22(28)29-8-30-24(18)35/h2-4,8-9,15-17,19-21,26,37-41H,5-7H2,1H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,32,33,42,43)
• InChIKey: STDZKPOWOJIPDH-UHFFFAOYSA-N

Properties

• Density: 2.128g/cm³ (Cal.)