S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(2-ethanoylsulfanylethoxy)phosphoryl]oxyethyl] ethanethioate

Systemtic Name: S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(2-ethanoylsulfanylethoxy)phosphoryl]oxyethyl] ethanethioate Openeye Name: S-[2-[2-acetylsulfanylethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[2-(acetylthio)ethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ester IUPAC Name: S-[2-[2-acetylsulfanylethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[2-(acetylthio)ethoxy-(2-adenin-9-ylethoxymethyl)phosphoryl]oxyethyl] ester Formula: C16H24N5O6PS2 MolecularWeight: 477.495421

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCCSC(=O)C

Isomeric SMILES

CC(=O)SCCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCCSC(=O)C

InChI

InChI=1S/C16H24N5O6PS2/c1-12(22)29-7-5-26-28(24,27-6-8-30-13(2)23)11-25-4-3-21-10-20-14-15(17)18-9-19-16(14)21/h9-10H,3-8,11H2,1-2H3,(H2,17,18,19)