1-[3-[4-(4-hydroxyphenyl)piperidin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[4-(4-hydroxyphenyl)piperidin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[4-(4-hydroxyphenyl)piperidin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[4-(4-hydroxyphenyl)-1-piperidin-1-iumyl]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-(4-hydroxyphenyl)piperidin-1-ium-1-yl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[4-(4-hydroxyphenyl)piperidin-1-ium-1-yl]propyl]-3,7-dimethyl-xanthine Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCC(CC3)C4=CC=C(C=C4)O

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCC(CC3)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H27N5O3/c1-23-14-22-19-18(23)20(28)26(21(29)24(19)2)11-3-10-25-12-8-16(9-13-25)15-4-6-17(27)7-5-15/h4-7,14,16,27H,3,8-13H2,1-2H3/p+1