5,5-dimethyl-3-oxidanylidene-2-(7H-purin-6-ylsulfanyl)cyclohexen-1-olate

Systemtic Name: 5,5-dimethyl-3-oxidanylidene-2-(7H-purin-6-ylsulfanyl)cyclohexen-1-olate Openeye Name: 5,5-dimethyl-3-oxo-2-(7H-purin-6-ylsulfanyl)cyclohexen-1-olate CAS Name: 5,5-dimethyl-3-oxo-2-(7H-purin-6-ylthio)-1-cyclohexenolate IUPAC Name: 5,5-dimethyl-3-oxo-2-(7H-purin-6-ylsulfanyl)cyclohexen-1-olate Traditional Name: 3-keto-5,5-dimethyl-2-(7H-purin-6-ylthio)cyclohexen-1-olate Formula: C13H13N4O2S- MolecularWeight: 289.33292

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=C(C(=O)C1)SC2=NC=NC3=C2NC=N3)[O-])C

Isomeric SMILES

CC1(CC(=C(C(=O)C1)SC2=NC=NC3=C2NC=N3)[O-])C

InChI

InChI=1S/C13H14N4O2S/c1-13(2)3-7(18)10(8(19)4-13)20-12-9-11(15-5-14-9)16-6-17-12/h5-6,18H,3-4H2,1-2H3,(H,14,15,16,17)/p-1