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

Systemtic Name: 3-[4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]phenyl]prop-2-ynoic acid Openeye Name: 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-ynoic acid CAS Name: 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]-2-propynoic acid IUPAC Name: 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-ynoic acid Traditional Name: 3-[4-(2,6-diketo-1,3-dipropyl-7H-purin-8-yl)phenyl]propiolic acid Formula: C20H20N4O4 MolecularWeight: 380.3972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-6,8-9H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)