9-[(2S)-1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl]-1,3-dimethyl-8-nitro-purine-2,6-dione

Systemtic Name: 9-[(2S)-1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl]-1,3-dimethyl-8-nitro-purine-2,6-dione Openeye Name: 9-[(1S)-2-(4-ethylphenyl)-1-methyl-2-oxo-ethyl]-1,3-dimethyl-8-nitro-purine-2,6-dione CAS Name: 9-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione IUPAC Name: 9-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione Traditional Name: 9-[(1S)-2-(4-ethylphenyl)-2-keto-1-methyl-ethyl]-1,3-dimethyl-8-nitro-xanthine Formula: C18H19N5O5 MolecularWeight: 385.37396

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)C(C)N2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)[C@H](C)N2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O5/c1-5-11-6-8-12(9-7-11)14(24)10(2)22-15-13(19-17(22)23(27)28)16(25)21(4)18(26)20(15)3/h6-10H,5H2,1-4H3/t10-/m0/s1