methyl 3-[3-[[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]sulfanyl]-4-oxidanylidene-butyl]benzoate

Systemtic Name: methyl 3-[3-[[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]sulfanyl]-4-oxidanylidene-butyl]benzoate Openeye Name: methyl 3-[3-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]-4-oxo-butyl]benzoate CAS Name: 3-[3-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)thio]-4-oxobutyl]benzoic acid methyl ester IUPAC Name: methyl 3-[3-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]-4-oxobutyl]benzoate Traditional Name: 3-[3-[(2,6-diamino-4-keto-1H-pyrimidin-5-yl)thio]-4-keto-butyl]benzoic acid methyl ester Formula: C16H18N4O4S MolecularWeight: 362.40352

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CCC(C=O)SC2=C(NC(=NC2=O)N)N

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CCC(C=O)SC2=C(NC(=NC2=O)N)N

InChI

InChI=1S/C16H18N4O4S/c1-24-15(23)10-4-2-3-9(7-10)5-6-11(8-21)25-12-13(17)19-16(18)20-14(12)22/h2-4,7-8,11H,5-6H2,1H3,(H5,17,18,19,20,22)