7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[4-[(1S)-1-methylpropyl]phenyl]-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-keto-2-[4-[(1S)-1-methylpropyl]phenyl]ethyl]-1,3-dimethyl-xanthine Formula: C19H22N4O3 MolecularWeight: 354.40298

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)C(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H22N4O3/c1-5-12(2)13-6-8-14(9-7-13)15(24)10-23-11-20-17-16(23)18(25)22(4)19(26)21(17)3/h6-9,11-12H,5,10H2,1-4H3/t12-/m0/s1