[2-(acetyloxymethyl)-4-[2-azanyl-6-(phenylmethylsulfanyl)purin-9-yl]butyl] ethanoate

Systemtic Name: [2-(acetyloxymethyl)-4-[2-azanyl-6-(phenylmethylsulfanyl)purin-9-yl]butyl] ethanoate Openeye Name: [2-(acetoxymethyl)-4-(2-amino-6-benzylsulfanyl-purin-9-yl)butyl] acetate CAS Name: acetic acid [2-(acetyloxymethyl)-4-[2-amino-6-(phenylmethylthio)-9-purinyl]butyl] ester IUPAC Name: [2-(acetyloxymethyl)-4-(2-amino-6-benzylsulfanylpurin-9-yl)butyl] acetate Traditional Name: acetic acid [2-(acetoxymethyl)-4-[2-amino-6-(benzylthio)purin-9-yl]butyl] ester Formula: C21H25N5O4S MolecularWeight: 443.5193

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2SCC3=CC=CC=C3)N)COC(=O)C

Isomeric SMILES

CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2SCC3=CC=CC=C3)N)COC(=O)C

InChI

InChI=1S/C21H25N5O4S/c1-14(27)29-10-17(11-30-15(2)28)8-9-26-13-23-18-19(26)24-21(22)25-20(18)31-12-16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H2,22,24,25)