[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl (2S)-2-phenylsulfanylpropanoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl (2S)-2-phenylsulfanylpropanoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl (2S)-2-phenylsulfanylpropanoate CAS Name: (2S)-2-(phenylthio)propanoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2S)-2-phenylsulfanylpropanoate Traditional Name: (2S)-2-(phenylthio)propionic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C(C)SC3=CC=CC=C3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)[C@H](C)SC3=CC=CC=C3)C

InChI

InChI=1S/C20H24N4O4S/c1-4-5-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-28-19(26)13(2)29-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,22,25,27)/t13-/m0/s1