4-[bis(2-methylsulfanyl-4-oxidanyl-6-oxidanylidene-1H-pyrimidin-5-yl)methyl]benzoate

Systemtic Name: 4-[bis(2-methylsulfanyl-4-oxidanyl-6-oxidanylidene-1H-pyrimidin-5-yl)methyl]benzoate Openeye Name: 4-[bis(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]benzoate CAS Name: 4-[bis[4-hydroxy-2-(methylthio)-6-oxo-1H-pyrimidin-5-yl]methyl]benzoate IUPAC Name: 4-[bis(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]benzoate Traditional Name: 4-[bis[4-hydroxy-6-keto-2-(methylthio)-1H-pyrimidin-5-yl]methyl]benzoate Formula: C18H15N4O6S2- MolecularWeight: 447.4649

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=O)N1)C(C2=CC=C(C=C2)C(=O)[O-])C3=C(N=C(NC3=O)SC)O)O

Isomeric SMILES

CSC1=NC(=C(C(=O)N1)C(C2=CC=C(C=C2)C(=O)[O-])C3=C(N=C(NC3=O)SC)O)O

InChI

InChI=1S/C18H16N4O6S2/c1-29-17-19-12(23)10(13(24)20-17)9(7-3-5-8(6-4-7)16(27)28)11-14(25)21-18(30-2)22-15(11)26/h3-6,9H,1-2H3,(H,27,28)(H2,19,20,23,24)(H2,21,22,25,26)/p-1