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

Systemtic Name: 9-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl]-1,3-dimethyl-8-nitro-purine-2,6-dione Openeye Name: 1,3-dimethyl-9-[2-[4-[(1S)-1-methylpropyl]phenyl]-2-oxo-ethyl]-8-nitro-purine-2,6-dione CAS Name: 9-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dimethyl-8-nitropurine-2,6-dione IUPAC Name: 9-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dimethyl-8-nitropurine-2,6-dione Traditional Name: 9-[2-keto-2-[4-[(1S)-1-methylpropyl]phenyl]ethyl]-1,3-dimethyl-8-nitro-xanthine Formula: C19H21N5O5 MolecularWeight: 399.40054

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C(=O)CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-]

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)C(=O)CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-]

InChI

InChI=1S/C19H21N5O5/c1-5-11(2)12-6-8-13(9-7-12)14(25)10-23-16-15(20-18(23)24(28)29)17(26)22(4)19(27)21(16)3/h6-9,11H,5,10H2,1-4H3/t11-/m0/s1