3-methyl-7-[(3-methylphenyl)methyl]-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-pyrimidinylthio)-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(2-pyrimidylthio)-5H-purin-7-ium-2,6-quinone Formula: C18H17N6O2S+ MolecularWeight: 381.43158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=NC=CC=N4

Isomeric SMILES

CC1=CC(=CC=C1)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=NC=CC=N4

InChI

InChI=1S/C18H16N6O2S/c1-11-5-3-6-12(9-11)10-24-13-14(23(2)17(26)22-15(13)25)21-18(24)27-16-19-7-4-8-20-16/h3-9,13H,10H2,1-2H3/p+1