8-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[(4-ethyl-1-piperazine-1,4-diiumyl)methyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-1,3-dimethyl-xanthine Formula: C21H30N6O2+2 MolecularWeight: 398.5019

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[NH+]1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H28N6O2/c1-4-25-10-12-26(13-11-25)15-17-22-19-18(20(28)24(3)21(29)23(19)2)27(17)14-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3/p+2