7-ethyl-1-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-ethyl-1-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-ethyl-1-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-ethyl-1-[2-(4-ethyl-1-piperazin-4-iumyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-ethyl-1-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-ethyl-1-[2-(4-ethylpiperazin-4-ium-1-yl)-2-keto-ethyl]xanthine Formula: C22H29N6O3+ MolecularWeight: 425.50406

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CC)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC[NH+]1CCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CC)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H28N6O3/c1-3-24-10-12-26(13-11-24)18(29)15-28-21(30)19-20(23-16-25(19)4-2)27(22(28)31)14-17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3/p+1