7-butyl-8-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 7-butyl-8-[[4-(4-hydroxyphenyl)-1-piperazin-1-iumyl]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]xanthine Formula: C27H33N6O3+ MolecularWeight: 489.58932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=C(C=C5)O

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=C(C=C5)O

InChI

InChI=1S/C27H32N6O3/c1-2-3-13-32-23(19-30-14-16-31(17-15-30)21-9-11-22(34)12-10-21)28-25-24(32)26(35)29-27(36)33(25)18-20-7-5-4-6-8-20/h4-12,34H,2-3,13-19H2,1H3,(H,29,35,36)/p+1