7-(2-methoxyethyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CCOC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CCOC

InChI

InChI=1S/C22H30N6O3/c1-25-19-18(20(29)24-22(25)30)28(15-16-31-2)21(23-19)27-13-11-26(12-14-27)10-6-9-17-7-4-3-5-8-17/h3-5,7-8H,6,9-16H2,1-2H3,(H,24,29,30)/p+1