4-[1-methyl-6-oxidanylidene-3-(phenylmethyl)-2-sulfanylidene-7H-purin-8-yl]butanoic acid

Systemtic Name: 4-[1-methyl-6-oxidanylidene-3-(phenylmethyl)-2-sulfanylidene-7H-purin-8-yl]butanoic acid Openeye Name: 4-(3-benzyl-1-methyl-6-oxo-2-thioxo-7H-purin-8-yl)butanoic acid CAS Name: 4-[1-methyl-6-oxo-3-(phenylmethyl)-2-sulfanylidene-7H-purin-8-yl]butanoic acid IUPAC Name: 4-(3-benzyl-1-methyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butanoic acid Traditional Name: 4-(3-benzyl-6-keto-1-methyl-2-thioxo-7H-purin-8-yl)butyric acid Formula: C17H18N4O3S MolecularWeight: 358.41482

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=C(N=C(N2)CCCC(=O)O)N(C1=S)CC3=CC=CC=C3

Isomeric SMILES

CN1C(=O)C2=C(N=C(N2)CCCC(=O)O)N(C1=S)CC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O3S/c1-20-16(24)14-15(19-12(18-14)8-5-9-13(22)23)21(17(20)25)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,18,19)(H,22,23)