7-[(2-chloranyl-5-methoxy-phenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-5-methoxy-phenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2-chloro-5-methoxy-phenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(2-chloro-5-methoxy-benzyl)-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H26ClN6O3+ MolecularWeight: 433.91184

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC(=C4)OC)Cl)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC(=C4)OC)Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H25ClN6O3/c1-23-7-9-26(10-8-23)19-22-17-16(18(28)25(3)20(29)24(17)2)27(19)12-13-11-14(30-4)5-6-15(13)21/h5-6,11H,7-10,12H2,1-4H3/p+1