1,3-dimethyl-7-(3-oxidanylpropyl)-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(3-oxidanylpropyl)-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CCCO

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CCCO

InChI

InChI=1S/C21H28N6O3/c1-23-19-18(20(29)24(2)21(23)30)27(9-6-14-28)17(22-19)15-25-10-12-26(13-11-25)16-7-4-3-5-8-16/h3-5,7-8,28H,6,9-15H2,1-2H3/p+1