3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-(2-pyrimidinylthio)-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-phenethyl-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:

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCC3=CC=CC=C3)SC4=NC=CC=N4

Isomeric SMILES

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCC3=CC=CC=C3)SC4=NC=CC=N4

InChI

InChI=1S/C18H16N6O2S/c1-23-14-13(15(25)22-17(23)26)24(11-8-12-6-3-2-4-7-12)18(21-14)27-16-19-9-5-10-20-16/h2-7,9-10,13H,8,11H2,1H3/p+1