methyl (2S)-4-methyl-2-[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]pentanoate

Systemtic Name: methyl (2S)-4-methyl-2-[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]pentanoate Openeye Name: methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methyl-pentanoate CAS Name: (2S)-4-methyl-2-[[1-oxo-2-[6-[(phenylmethyl)amino]-9-purinyl]ethyl]amino]pentanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methyl-valeric acid methyl ester Formula: C21H26N6O3 MolecularWeight: 410.46954

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3/c1-14(2)9-16(21(29)30-3)26-17(28)11-27-13-25-18-19(23-12-24-20(18)27)22-10-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3,(H,26,28)(H,22,23,24)/t16-/m0/s1