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

Systemtic Name: 3-[3-methyl-2-oxidanidyl-6-oxidanylidene-8-[(phenylmethyl)amino]purin-7-yl]propanoate Openeye Name: 3-[8-(benzylamino)-3-methyl-2-oxido-6-oxo-purin-7-yl]propanoate CAS Name: 3-[3-methyl-2-oxido-6-oxo-8-[(phenylmethyl)amino]-7-purinyl]propanoate IUPAC Name: 3-[8-(benzylamino)-3-methyl-2-oxido-6-oxopurin-7-yl]propanoate Traditional Name: 3-[8-(benzylamino)-6-keto-3-methyl-2-oxido-purin-7-yl]propionate Formula: C16H15N5O4-2 MolecularWeight: 341.3214

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N=C1[O-])N(C(=N2)NCC3=CC=CC=C3)CCC(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N=C1[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-2