(phenylmethyl) (2S)-2-[2-[(2-chloranyl-7H-purin-6-yl)-cyclopropyl-amino]ethanoylamino]-3-methyl-butanoate

Systemtic Name: (phenylmethyl) (2S)-2-[2-[(2-chloranyl-7H-purin-6-yl)-cyclopropyl-amino]ethanoylamino]-3-methyl-butanoate Openeye Name: benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropyl-amino]acetyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]-1-oxoethyl]amino]-3-methylbutanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropyl-amino]acetyl]amino]-3-methyl-butyric acid benzyl ester Formula: C22H25ClN6O3 MolecularWeight: 456.9253

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC1=CC=CC=C1)NC(=O)CN(C2CC2)C3=NC(=NC4=C3NC=N4)Cl

Isomeric SMILES

CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)CN(C2CC2)C3=NC(=NC4=C3NC=N4)Cl

InChI

InChI=1S/C22H25ClN6O3/c1-13(2)17(21(31)32-11-14-6-4-3-5-7-14)26-16(30)10-29(15-8-9-15)20-18-19(25-12-24-18)27-22(23)28-20/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,26,30)(H,24,25,27,28)/t17-/m0/s1