dimethyl (2S)-2-[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]butanedioate

Systemtic Name: dimethyl (2S)-2-[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]butanedioate Openeye Name: dimethyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]butanedioate CAS Name: (2S)-2-[[1-oxo-2-[6-[(phenylmethyl)amino]-9-purinyl]ethyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]butanedioate Traditional Name: (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]succinic acid dimethyl ester Formula: C20H22N6O5 MolecularWeight: 426.42588

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)OC)NC(=O)CN1C=NC2=C1N=CN=C2NCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C[C@@H](C(=O)OC)NC(=O)CN1C=NC2=C1N=CN=C2NCC3=CC=CC=C3

InChI

InChI=1S/C20H22N6O5/c1-30-16(28)8-14(20(29)31-2)25-15(27)10-26-12-24-17-18(22-11-23-19(17)26)21-9-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,25,27)(H,21,22,23)/t14-/m0/s1