2-[4-[(6-oxidanylidene-3,7-dihydropurin-2-yl)sulfanylmethyl]phenyl]isoindole-1,3-dione

Systemtic Name: 2-[4-[(6-oxidanylidene-3,7-dihydropurin-2-yl)sulfanylmethyl]phenyl]isoindole-1,3-dione Openeye Name: 2-[4-[(6-oxo-3,7-dihydropurin-2-yl)sulfanylmethyl]phenyl]isoindoline-1,3-dione CAS Name: 2-[4-[[(6-oxo-3,7-dihydropurin-2-yl)thio]methyl]phenyl]isoindole-1,3-dione IUPAC Name: 2-[4-[(6-oxo-3,7-dihydropurin-2-yl)sulfanylmethyl]phenyl]isoindole-1,3-dione Traditional Name: 2-[4-[[(6-keto-3,7-dihydropurin-2-yl)thio]methyl]phenyl]isoindoline-1,3-quinone Formula: C20H13N5O3S MolecularWeight: 403.41392

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)CSC4=NC(=O)C5=C(N4)N=CN5

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)CSC4=NC(=O)C5=C(N4)N=CN5

InChI

InChI=1S/C20H13N5O3S/c26-17-15-16(22-10-21-15)23-20(24-17)29-9-11-5-7-12(8-6-11)25-18(27)13-3-1-2-4-14(13)19(25)28/h1-8,10H,9H2,(H2,21,22,23,24,26)