8-[[bis(phenylmethyl)amino]methyl]-3-methyl-7-[(2R)-3-oxidanylidenebutan-2-yl]purine-2,6-dione

Systemtic Name: 8-[[bis(phenylmethyl)amino]methyl]-3-methyl-7-[(2R)-3-oxidanylidenebutan-2-yl]purine-2,6-dione Openeye Name: 8-[(dibenzylamino)methyl]-3-methyl-7-[(1R)-1-methyl-2-oxo-propyl]purine-2,6-dione CAS Name: 8-[[bis(phenylmethyl)amino]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione IUPAC Name: 8-[(dibenzylamino)methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione Traditional Name: 8-[(dibenzylamino)methyl]-7-[(1R)-2-keto-1-methyl-propyl]-3-methyl-xanthine Formula: C25H27N5O3 MolecularWeight: 445.51358

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C(=NC2=C1C(=O)NC(=O)N2C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

C[C@H](C(=O)C)N1C(=NC2=C1C(=O)NC(=O)N2C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C25H27N5O3/c1-17(18(2)31)30-21(26-23-22(30)24(32)27-25(33)28(23)3)16-29(14-19-10-6-4-7-11-19)15-20-12-8-5-9-13-20/h4-13,17H,14-16H2,1-3H3,(H,27,32,33)/t17-/m1/s1