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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(2R)-3-oxidanylidenebutan-2-yl]purine-2,6-dione Openeye Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(1R)-1-methyl-2-oxo-propyl]purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione Traditional Name: 7-[(1R)-2-keto-1-methyl-propyl]-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C22H29N6O4+ MolecularWeight: 441.50346

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

C[C@H](C(=O)C)N1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H28N6O4/c1-14(15(2)29)28-18(23-20-19(28)21(30)24-22(31)25(20)3)13-26-9-11-27(12-10-26)16-5-7-17(32-4)8-6-16/h5-8,14H,9-13H2,1-4H3,(H,24,30,31)/p+1/t14-/m1/s1