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

Systemtic Name: 4-[2-[[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]sulfanyl]ethylsulfanyl]benzoic acid Openeye Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]ethylsulfanyl]benzoic acid CAS Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)thio]ethylthio]benzoic acid IUPAC Name: 4-[2-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]ethylsulfanyl]benzoic acid Traditional Name: 4-[2-[(2,6-diamino-4-keto-1H-pyrimidin-5-yl)thio]ethylthio]benzoic acid Formula: C13H14N4O3S2 MolecularWeight: 338.40526

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)SCCSC2=C(NC(=NC2=O)N)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)SCCSC2=C(NC(=NC2=O)N)N

InChI

InChI=1S/C13H14N4O3S2/c14-10-9(11(18)17-13(15)16-10)22-6-5-21-8-3-1-7(2-4-8)12(19)20/h1-4H,5-6H2,(H,19,20)(H5,14,15,16,17,18)