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

Systemtic Name: methyl 4-[2-[[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]sulfanyl]ethyl]benzoate Openeye Name: methyl 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]ethyl]benzoate CAS Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)thio]ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]ethyl]benzoate Traditional Name: 4-[2-[(2,6-diamino-4-keto-1H-pyrimidin-5-yl)thio]ethyl]benzoic acid methyl ester Formula: C14H16N4O3S MolecularWeight: 320.36684

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CCSC2=C(NC(=NC2=O)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCSC2=C(NC(=NC2=O)N)N

InChI

InChI=1S/C14H16N4O3S/c1-21-13(20)9-4-2-8(3-5-9)6-7-22-10-11(15)17-14(16)18-12(10)19/h2-5H,6-7H2,1H3,(H5,15,16,17,18,19)