3-azanyl-4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]benzoic acid

Systemtic Name: 3-azanyl-4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]benzoic acid Openeye Name: 3-amino-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzoic acid CAS Name: 3-amino-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzoic acid IUPAC Name: 3-amino-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzoic acid Traditional Name: 3-amino-4-(2,6-diketo-1,3-dipropyl-7H-purin-8-yl)benzoic acid Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=C(C=C(C=C3)C(=O)O)N

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=C(C=C(C=C3)C(=O)O)N

InChI

InChI=1S/C18H21N5O4/c1-3-7-22-15-13(16(24)23(8-4-2)18(22)27)20-14(21-15)11-6-5-10(17(25)26)9-12(11)19/h5-6,9H,3-4,7-8,19H2,1-2H3,(H,20,21)(H,25,26)