[(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 2,5-dimethyl-1-(phenylmethyl)pyrrole-3-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 2,5-dimethyl-1-(phenylmethyl)pyrrole-3-carboxylate Openeye Name: [(1S)-1-methyl-2-oxo-2-(7H-purin-6-ylamino)ethyl] 1-benzyl-2,5-dimethyl-pyrrole-3-carboxylate CAS Name: 2,5-dimethyl-1-(phenylmethyl)-3-pyrrolecarboxylic acid [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate Traditional Name: 1-benzyl-2,5-dimethyl-pyrrole-3-carboxylic acid [(1S)-2-keto-1-methyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C22H22N6O3 MolecularWeight: 418.44848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)OC(C)C(=O)NC3=NC=NC4=C3NC=N4

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)O[C@@H](C)C(=O)NC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C22H22N6O3/c1-13-9-17(14(2)28(13)10-16-7-5-4-6-8-16)22(30)31-15(3)21(29)27-20-18-19(24-11-23-18)25-12-26-20/h4-9,11-12,15H,10H2,1-3H3,(H2,23,24,25,26,27,29)/t15-/m0/s1