ethyl 2-[3-methyl-7-[(3-nitrophenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylbutanoate

Systemtic Name: ethyl 2-[3-methyl-7-[(3-nitrophenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylbutanoate Openeye Name: ethyl 2-[3-methyl-7-[(3-nitrophenyl)methyl]-2,6-dioxo-purin-8-yl]sulfanylbutanoate CAS Name: 2-[[3-methyl-7-[(3-nitrophenyl)methyl]-2,6-dioxo-8-purinyl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 2-[3-methyl-7-[(3-nitrophenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylbutanoate Traditional Name: 2-[[2,6-diketo-3-methyl-7-(3-nitrobenzyl)purin-8-yl]thio]butyric acid ethyl ester Formula: C19H21N5O6S MolecularWeight: 447.46494

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OCC)SC1=NC2=C(N1CC3=CC(=CC=C3)[N+](=O)[O-])C(=O)NC(=O)N2C

Isomeric SMILES

CCC(C(=O)OCC)SC1=NC2=C(N1CC3=CC(=CC=C3)[N+](=O)[O-])C(=O)NC(=O)N2C

InChI

InChI=1S/C19H21N5O6S/c1-4-13(17(26)30-5-2)31-19-20-15-14(16(25)21-18(27)22(15)3)23(19)10-11-7-6-8-12(9-11)24(28)29/h6-9,13H,4-5,10H2,1-3H3,(H,21,25,27)