[(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(7H-purin-6-ylamino)ethyl] 2-methyl-6-nitro-benzoate CAS Name: 2-methyl-6-nitrobenzoic 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] 2-methyl-6-nitrobenzoate Traditional Name: 2-methyl-6-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C16H14N6O5 MolecularWeight: 370.31956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC(C)C(=O)NC2=NC=NC3=C2NC=N3

Isomeric SMILES

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O[C@@H](C)C(=O)NC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C16H14N6O5/c1-8-4-3-5-10(22(25)26)11(8)16(24)27-9(2)15(23)21-14-12-13(18-6-17-12)19-7-20-14/h3-7,9H,1-2H3,(H2,17,18,19,20,21,23)/t9-/m0/s1