8-(azepan-1-yl)-1,3-dimethyl-7-[(2R)-1-oxidanylidene-1-phenyl-butan-2-yl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[(2R)-1-oxidanylidene-1-phenyl-butan-2-yl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(1R)-1-benzoylpropyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-1,3-dimethyl-7-[(2R)-1-oxo-1-phenylbutan-2-yl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[(2R)-1-oxo-1-phenylbutan-2-yl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(1R)-1-benzoylpropyl]-1,3-dimethyl-xanthine Formula: C23H29N5O3 MolecularWeight: 423.50806

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)C1=CC=CC=C1)N2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC[C@H](C(=O)C1=CC=CC=C1)N2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C23H29N5O3/c1-4-17(19(29)16-12-8-7-9-13-16)28-18-20(25(2)23(31)26(3)21(18)30)24-22(28)27-14-10-5-6-11-15-27/h7-9,12-13,17H,4-6,10-11,14-15H2,1-3H3/t17-/m1/s1