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

Systemtic Name: 4-[2-[[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]sulfanyl]ethyl]benzoic acid Openeye Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]ethyl]benzoic acid CAS Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)thio]ethyl]benzoic acid IUPAC Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]ethyl]benzoic acid Traditional Name: 4-[2-[(2,6-diamino-4-keto-1H-pyrimidin-5-yl)thio]ethyl]benzoic acid Formula: C13H14N4O3S MolecularWeight: 306.34026

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCSC2=C(NC(=NC2=O)N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CCSC2=C(NC(=NC2=O)N)N)C(=O)O

InChI

InChI=1S/C13H14N4O3S/c14-10-9(11(18)17-13(15)16-10)21-6-5-7-1-3-8(4-2-7)12(19)20/h1-4H,5-6H2,(H,19,20)(H5,14,15,16,17,18)