2-[[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-4,5-dihydropurin-8-yl]sulfanyl]butanoic acid

Systemtic Name: 2-[[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-4,5-dihydropurin-8-yl]sulfanyl]butanoic acid Openeye Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-4,5-dihydropurin-8-yl)sulfanyl]butanoic acid CAS Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-4,5-dihydropurin-8-yl)thio]butanoic acid IUPAC Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-4,5-dihydropurin-8-yl)sulfanyl]butanoic acid Traditional Name: 2-[(2,6-diketo-3-methyl-7-phenethyl-4,5-dihydropurin-8-yl)thio]butyric acid Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)SC1=NC2C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCC(C(=O)O)SC1=NC2C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O4S/c1-3-12(16(24)25)27-18-19-14-13(15(23)20-17(26)21(14)2)22(18)10-9-11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3,(H,24,25)(H,20,23,26)