4-[(2-azanyl-6-methyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoic acid

Systemtic Name: 4-[(2-azanyl-6-methyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoic acid Openeye Name: 4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoic acid CAS Name: 4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)thio]benzoic acid IUPAC Name: 4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoic acid Traditional Name: 4-[(2-amino-4-keto-6-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)thio]benzoic acid Formula: C14H12N4O3S MolecularWeight: 316.33508

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1)NC(=NC2=O)N)SC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=C(C2=C(N1)NC(=NC2=O)N)SC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C14H12N4O3S/c1-6-10(9-11(16-6)17-14(15)18-12(9)19)22-8-4-2-7(3-5-8)13(20)21/h2-5H,1H3,(H,20,21)(H4,15,16,17,18,19)