3-[2,6-bis(oxidanylidene)-1-(phenylmethyl)-7H-purin-3-yl]-4-methyl-benzoate

Systemtic Name: 3-[2,6-bis(oxidanylidene)-1-(phenylmethyl)-7H-purin-3-yl]-4-methyl-benzoate Openeye Name: 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methyl-benzoate CAS Name: 3-[2,6-dioxo-1-(phenylmethyl)-7H-purin-3-yl]-4-methylbenzoate IUPAC Name: 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate Traditional Name: 3-(1-benzyl-2,6-diketo-7H-purin-3-yl)-4-methyl-benzoate Formula: C20H15N4O4- MolecularWeight: 375.3575

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)[O-])N2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[O-])N2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3

InChI

InChI=1S/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)/p-1