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

Systemtic Name: 7-[(2-chloranyl-5-methoxy-phenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(2-chloro-5-methoxy-phenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(2-chloro-5-methoxy-benzyl)-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-xanthine Formula: C21H28ClN6O3+ MolecularWeight: 447.93842

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27ClN6O3/c1-5-26-8-10-27(11-9-26)20-23-18-17(19(29)25(3)21(30)24(18)2)28(20)13-14-12-15(31-4)6-7-16(14)22/h6-7,12H,5,8-11,13H2,1-4H3/p+1