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

Systemtic Name: [2-(acetyloxymethyl)-4-[2-azanyl-6-(4-methylphenyl)sulfanyl-purin-9-yl]butyl] ethanoate Openeye Name: [2-(acetoxymethyl)-4-[2-amino-6-(p-tolylsulfanyl)purin-9-yl]butyl] acetate CAS Name: acetic acid [2-(acetyloxymethyl)-4-[2-amino-6-[(4-methylphenyl)thio]-9-purinyl]butyl] ester IUPAC Name: [2-(acetyloxymethyl)-4-[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]butyl] acetate Traditional Name: acetic acid [2-(acetoxymethyl)-4-[2-amino-6-(p-tolylthio)purin-9-yl]butyl] ester Formula: C21H25N5O4S MolecularWeight: 443.5193

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCC(COC(=O)C)COC(=O)C)N

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCC(COC(=O)C)COC(=O)C)N

InChI

InChI=1S/C21H25N5O4S/c1-13-4-6-17(7-5-13)31-20-18-19(24-21(22)25-20)26(12-23-18)9-8-16(10-29-14(2)27)11-30-15(3)28/h4-7,12,16H,8-11H2,1-3H3,(H2,22,24,25)