ethyl 5-[[9-(4-methylphenyl)-6-oxidanylidene-3H-purin-8-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate

Systemtic Name: ethyl 5-[[9-(4-methylphenyl)-6-oxidanylidene-3H-purin-8-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate Openeye Name: ethyl 5-[[6-oxo-9-(p-tolyl)-3H-purin-8-yl]sulfanylmethyl]isoxazole-3-carboxylate CAS Name: 5-[[[9-(4-methylphenyl)-6-oxo-3H-purin-8-yl]thio]methyl]-3-isoxazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[[9-(4-methylphenyl)-6-oxo-3H-purin-8-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate Traditional Name: 5-[[[6-keto-9-(p-tolyl)-3H-purin-8-yl]thio]methyl]isoxazole-3-carboxylic acid ethyl ester Formula: C19H17N5O4S MolecularWeight: 411.43438

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NOC(=C1)CSC2=NC3=C(N2C4=CC=C(C=C4)C)NC=NC3=O

Isomeric SMILES

CCOC(=O)C1=NOC(=C1)CSC2=NC3=C(N2C4=CC=C(C=C4)C)NC=NC3=O

InChI

InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25)