Hexanedioic acid, bis(2-(((9-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-9H-purin-6-yl)amino)acetyl)hydrazide), P'-5',P'''-5'''-diester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, bis(inner salt)
[CAS# 69861-86-5]

Identification

• Name: Hexanedioic acid, bis(2-(((9-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-9H-purin-6-yl)amino)acetyl)hydrazide), P'-5',P'''-5'''-diester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, bis(inner salt)
• Synonyms: (2R,3R,4S,5R)-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-5-[[[6-[[3-[2-[[(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3-Hydroxy-4-Oxido-Tetrahydrofuran-2-Yl]Methoxy]-2-Oxo-Ethyl]-3-Carboxy-5-[[2-(Hydrazinecarbonyl)-9-[(2R,5S)-5-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-2-Yl]-7,8-Dihydropurin-6-Yl]Amino]-2,4-Dioxo-Pentyl]Amino]-9-[(2R,5S)-5-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-2-Yl]-7,8-Dihydropurin-2-Yl]-Diazenyl-Methoxy]Methyl]-4-Hydroxy-Tetrahydrofuran-3-Olate; (2R,3R,4S,5R)-2-(3-Carbamoyl-1-Pyridin-1-Iumyl)-5-[[[6-[[3-[2-[[(2R,3S,4R,5R)-5-(3-Carbamoyl-1-Pyridin-1-Iumyl)-3-Hydroxy-4-Oxido-2-Tetrahydrofuranyl]Methoxy]-2-Oxoethyl]-3-Carboxy-5-[[2-(Hydrazinecarbonyl)-9-[(2R,5S)-5-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]-2-Tetrahydrofuranyl]-7,8-Dihydropurin-6-Yl]Amino]-2,4-Dioxopentyl]Amino]-9-[(2R,5S)-5-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]-2-Tetrahydrofuranyl]-7,8-Dihydropurin-2-Yl]-Diazenylmethoxy]Methyl]-4-Hydroxy-3-Tetrahydrofuranolate; (2R,3R,4S,5R)-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-5-[[[6-[[3-[2-[[(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3-Hydroxy-4-Oxido-Tetrahydrofuran-2-Yl]Methoxy]-2-Keto-Ethyl]-5-[[2-Carbazoyl-9-[(2R,5S)-5-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-2-Yl]-7,8-Dihydropurin-6-Yl]Amino]-3-Carboxy-2,4-Diketo-Pentyl]Amino]-9-[(2R,5S)-5-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-2-Yl]-7,8-Dihydropurin-2-Yl]-Diazenyl-Methoxy]Methyl]-4-Hydroxy-Tetrahydrofuran-3-Olate
• Molecular Formula: C₅₂H₆₈N₁₈O₃₂P₄
• Molecular Weight: 1581.11
• CAS Registry Number: 69861-86-5
• SMILES: [C@H]1(O[C@@H](CC1)CO[P](O[P](=O)(O)O)(=O)O)N2C3=C(NC2)C(=NC(=N3)C(OC[C@H]5O[C@@H]([N+]4=CC(=CC=C4)C(=O)N)[C@H]([O-])[C@@H]5O)N=N)NCC(=O)C(C(=O)CNC6=NC(=NC7=C6NCN7[C@@H]8O[C@@H](CC8)CO[P](O[P](=O)(O)O)(=O)O)C(=O)NN)(C(=O)O)CC(OC[C@H]%10O[C@@H]([N+]9=CC(=CC=C9)C(=O)N)[C@H]([O-])[C@@H]%10O)=O
• InChI: 1S/C52H68N18O32P4/c53-39(78)22-3-1-9-67(14-22)49-37(76)35(74)26(99-49)18-93-32(73)11-52(51(81)82,28(71)12-57-41-33-45(63-43(61-41)47(80)65-55)69(20-59-33)30-7-5-24(97-30)16-95-105(89,90)101-103(83,84)85)29(72)13-58-42-34-46(70(21-60-34)31-8-6-25(98-31)17-96-106(91,92)102-104(86,87)88)64-44(62-42)48(66-56)94-19-27-36(75)38(77)50(100-27)68-10-2-4-23(15-68)40(54)79/h1-4,9-10,14-15,24-27,30-31,35-38,48-50,56,59-60,74-75H,5-8,11-13,16-21,55H2,(H2,53,78)(H2,54,79)(H,65,80)(H,81,82)(H,89,90)(H,91,92)(H,57,61,63)(H,58,62,64)(H2,83,84,85)(H2,86,87,88)/t24-,25-,26+,27+,30+,31+,35+,36+,37+,38+,48?,49+,50+,52?/m0/s1
• InChIKey: UVFMQDUXFSGECC-KDGHBASLSA-N