3-methyl-7-[(2R)-3-oxidanylidenebutan-2-yl]-8-[[4-(phenylmethyl)piperazin-1-yl]methyl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2R)-3-oxidanylidenebutan-2-yl]-8-[[4-(phenylmethyl)piperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(1R)-1-methyl-2-oxo-propyl]purine-2,6-dione CAS Name: 3-methyl-7-[(2R)-3-oxobutan-2-yl]-8-[[4-(phenylmethyl)-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione Traditional Name: 8-[(4-benzylpiperazino)methyl]-7-[(1R)-2-keto-1-methyl-propyl]-3-methyl-xanthine Formula: C22H28N6O3 MolecularWeight: 424.49612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

C[C@H](C(=O)C)N1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H28N6O3/c1-15(16(2)29)28-18(23-20-19(28)21(30)24-22(31)25(20)3)14-27-11-9-26(10-12-27)13-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3,(H,24,30,31)/t15-/m1/s1