8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethyl-7-(3-phenoxypropyl)purine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCCOC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCCOC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H30N6O3/c1-4-26-12-14-27(15-13-26)21-23-19-18(20(29)25(3)22(30)24(19)2)28(21)11-8-16-31-17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-16H2,1-3H3/p+1