7-methyl-2-(3-methylbutylsulfanyl)-3,9-dihydropurin-7-ium-6-one

Systemtic Name: 7-methyl-2-(3-methylbutylsulfanyl)-3,9-dihydropurin-7-ium-6-one Openeye Name: 2-isopentylsulfanyl-7-methyl-3,9-dihydropurin-7-ium-6-one CAS Name: 7-methyl-2-(3-methylbutylthio)-3,9-dihydropurin-7-ium-6-one IUPAC Name: 7-methyl-2-(3-methylbutylsulfanyl)-3,9-dihydropurin-7-ium-6-one Traditional Name: 2-(isoamylthio)-7-methyl-3,9-dihydropurin-7-ium-6-one Formula: C11H17N4OS+ MolecularWeight: 253.34388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC(=O)C2=C(N1)NC=[N+]2C

Isomeric SMILES

CC(C)CCSC1=NC(=O)C2=C(N1)NC=[N+]2C

InChI

InChI=1S/C11H16N4OS/c1-7(2)4-5-17-11-13-9-8(10(16)14-11)15(3)6-12-9/h6-7H,4-5H2,1-3H3,(H,13,14,16)/p+1