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

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]butanoate Openeye Name: methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-4-(methylthio)-2-[[1-oxo-2-[6-[(phenylmethyl)amino]-9-purinyl]ethyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C20H24N6O3S MolecularWeight: 428.50796

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N6O3S/c1-29-20(28)15(8-9-30-2)25-16(27)11-26-13-24-17-18(22-12-23-19(17)26)21-10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,25,27)(H,21,22,23)/t15-/m0/s1