S-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-ethanoylsulfanyl-oxolan-2-yl]methyl] ethanethioate

Systemtic Name: S-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-ethanoylsulfanyl-oxolan-2-yl]methyl] ethanethioate Openeye Name: S-[[(2R,3S,5R)-3-acetylsulfanyl-5-(6-benzamidopurin-9-yl)tetrahydrofuran-2-yl]methyl] ethanethioate CAS Name: ethanethioic acid S-[[(2R,3S,5R)-3-(acetylthio)-5-(6-benzamido-9-purinyl)-2-oxolanyl]methyl] ester IUPAC Name: S-[[(2R,3S,5R)-3-acetylsulfanyl-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl] ethanethioate Traditional Name: ethanethioic acid S-[[(2R,3S,5R)-3-(acetylthio)-5-(6-benzamidopurin-9-yl)tetrahydrofuran-2-yl]methyl] ester Formula: C21H21N5O4S2 MolecularWeight: 471.55254

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC1C(CC(O1)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4)SC(=O)C

Isomeric SMILES

CC(=O)SC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4)SC(=O)C

InChI

InChI=1S/C21H21N5O4S2/c1-12(27)31-9-15-16(32-13(2)28)8-17(30-15)26-11-24-18-19(22-10-23-20(18)26)25-21(29)14-6-4-3-5-7-14/h3-7,10-11,15-17H,8-9H2,1-2H3,(H,22,23,25,29)/t15-,16+,17-/m1/s1