[[(2S,3R,4R)-5-(7,8-Dimethyl-2,4-Dioxobenzo[g]Pteridin-10-Yl)-2,3,4-Trihydroxypentoxy]-Hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-[6-[(2,4-Dinitrophenyl)Amino]Hexylamino]Purin-9-Yl]-4-Hydroxy-2-(Hydroxymethyl)Oxolan-3-Yl] Hydrogen Phosphate
[CAS# 73121-99-0]

Identification

• Name: [[(2S,3R,4R)-5-(7,8-Dimethyl-2,4-Dioxobenzo[g]Pteridin-10-Yl)-2,3,4-Trihydroxypentoxy]-Hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-[6-[(2,4-Dinitrophenyl)Amino]Hexylamino]Purin-9-Yl]-4-Hydroxy-2-(Hydroxymethyl)Oxolan-3-Yl] Hydrogen Phosphate
• Synonyms: [[(2S,3R,4R)-5-(7,8-Dimethyl-2,4-Dioxo-Benzo[G]Pteridin-10-Yl)-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-[6-[6-[(2,4-Dinitrophenyl)Amino]Hexylamino]Purin-9-Yl]-4-Hydroxy-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl] Hydrogen Phosphate; [[(2S,3R,4R)-5-(7,8-Dimethyl-2,4-Dioxo-10-Benzo[G]Pteridinyl)-2,3,4-Trihydroxypentoxy]-Hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-[6-[(2,4-Dinitrophenyl)Amino]Hexylamino]-9-Purinyl]-4-Hydroxy-2-(Hydroxymethyl)-3-Tetrahydrofuranyl] Hydrogen Phosphate; [[(2S,3R,4R)-5-(2,4-Diketo-7,8-Dimethyl-Benzo[G]Pteridin-10-Yl)-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-[6-[6-[(2,4-Dinitrophenyl)Amino]Hexylamino]Purin-9-Yl]-4-Hydroxy-2-Methylol-Tetrahydrofuran-3-Yl] Hydrogen Phosphate
• Molecular Formula: C₃₉H₄₈N₁₂O₁₉P₂
• Molecular Weight: 1050.82
• CAS Registry Number: 73121-99-0
• SMILES: [C@H]4(O[C@@H]([C@@H](O[P](O[P](OC[C@H](O)[C@H](O)[C@H](O)CN2C1=NC(=O)NC(=O)C1=NC3=C2C=C(C(=C3)C)C)(=O)O)(=O)O)[C@H]4O)CO)[N]5C6=C(N=C5)C(=NC=N6)NCCCCCCNC7=CC=C([N+]([O-])=O)C=C7[N+]([O-])=O
• InChI: 1S/C39H48N12O19P2/c1-19-11-23-24(12-20(19)2)48(36-30(45-23)37(57)47-39(58)46-36)14-26(53)31(55)27(54)16-67-71(63,64)70-72(65,66)69-33-28(15-52)68-38(32(33)56)49-18-44-29-34(42-17-43-35(29)49)41-10-6-4-3-5-9-40-22-8-7-21(50(59)60)13-25(22)51(61)62/h7-8,11-13,17-18,26-28,31-33,38,40,52-56H,3-6,9-10,14-16H2,1-2H3,(H,63,64)(H,65,66)(H,41,42,43)(H,47,57,58)/t26-,27+,28-,31-,32-,33-,38-/m1/s1
• InChIKey: NYKTUWQZGBKDBC-ODTKMWLQSA-N

Properties

• Density: 1.868g/cm³ (Cal.)