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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-oxidanylidenepropyl)purine-2,6-dione Openeye Name: 7-acetonyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione Traditional Name: 7-acetonyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C22H29N6O4+ MolecularWeight: 441.50346

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

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