[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[3-Hydroxy-3-[2-[2-[(E)-3-(4-Hydroxyphenyl)Prop-2-Enoyl]Sulfanylethylcarbamoyl]Ethylcarbamoyl]-2,2-Dimethyl-Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
[CAS# 119785-99-8]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-[Hydroxy-[3-Hydroxy-3-[2-[2-[(E)-3-(4-Hydroxyphenyl)Prop-2-Enoyl]Sulfanylethylcarbamoyl]Ethylcarbamoyl]-2,2-Dimethyl-Propoxy]Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Oxolan-3-Yl]Oxyphosphonic Acid
• Synonyms: S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] (E)-3-(4-Hydroxyphenyl)Prop-2-Enethioate; (E)-3-(4-Hydroxyphenyl)Prop-2-Enethioic Acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; (E)-3-(4-Hydroxyphenyl)Prop-2-Enethioic Acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₀H₄₂N₇O₁₈P₃S
• Molecular Weight: 913.68
• CAS Registry Number: 119785-99-8
• SMILES: [C@H]1(O[P](O)(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO[P](O[P](OCC(C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C2=CC=C(O)C=C2)(C)C)(O)=O)(O)=O)[N]4C3=NC=NC(=C3N=C4)N
• InChI: 1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25?,29-/m1/s1
• InChIKey: DMZOKBALNZWDKI-AZKRPDILSA-N

Properties

• Density: 1.802g/cm³ (Cal.)