2-[[4-[(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: 2-[[4-[(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid Openeye Name: 2-[[4-[(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid CAS Name: 2-[[[4-[(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)thio]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-[[4-[(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid Traditional Name: 2-[[4-[(2-amino-4-keto-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)thio]benzoyl]amino]glutaric acid Formula: C18H17N5O6S MolecularWeight: 431.42248

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)SC2=CNC3=C2C(=O)N=C(N3)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)SC2=CNC3=C2C(=O)N=C(N3)N

InChI

InChI=1S/C18H17N5O6S/c19-18-22-14-13(16(27)23-18)11(7-20-14)30-9-3-1-8(2-4-9)15(26)21-10(17(28)29)5-6-12(24)25/h1-4,7,10H,5-6H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)