3-[3-methyl-2,6-bis(oxidanylidene)-8-[(phenylmethyl)amino]purin-7-yl]propanoate

Systemtic Name: 3-[3-methyl-2,6-bis(oxidanylidene)-8-[(phenylmethyl)amino]purin-7-yl]propanoate Openeye Name: 3-[8-(benzylamino)-3-methyl-2,6-dioxo-purin-7-yl]propanoate CAS Name: 3-[3-methyl-2,6-dioxo-8-[(phenylmethyl)amino]-7-purinyl]propanoate IUPAC Name: 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanoate Traditional Name: 3-[8-(benzylamino)-2,6-diketo-3-methyl-purin-7-yl]propionate Formula: C16H16N5O4- MolecularWeight: 342.32934

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CCC(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CCC(=O)[O-]

InChI

InChI=1S/C16H17N5O4/c1-20-13-12(14(24)19-16(20)25)21(8-7-11(22)23)15(18-13)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)(H,22,23)(H,19,24,25)/p-1