3-methyl-7-[(3-methylphenyl)methyl]-8-sulfanyl-9H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-sulfanyl-9H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-sulfanyl-9H-purin-7-ium-2,6-dione CAS Name: 8-mercapto-3-methyl-7-[(3-methylphenyl)methyl]-9H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-sulfanyl-9H-purin-7-ium-2,6-dione Traditional Name: 8-mercapto-3-methyl-7-(3-methylbenzyl)-9H-purin-7-ium-2,6-quinone Formula: C14H15N4O2S+ MolecularWeight: 303.3595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)S

Isomeric SMILES

CC1=CC(=CC=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)S

InChI

InChI=1S/C14H14N4O2S/c1-8-4-3-5-9(6-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6H,7H2,1-2H3,(H2,15,16,19,20,21)/p+1