ethyl (2S)-2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate

Systemtic Name: ethyl (2S)-2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate Openeye Name: ethyl (2S)-2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylpropanoate CAS Name: (2S)-2-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoate Traditional Name: (2S)-2-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)thio]propionic acid ethyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCOC(=O)[C@H](C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H20N4O4S/c1-4-26-16(24)11(2)27-18-19-14-13(15(23)20-17(25)21(14)3)22(18)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,20,23,25)/t11-/m0/s1