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

Systemtic Name: 1,3-dimethyl-7-pentyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-pentyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-pentyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-pentyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-amyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C23H32N6O2/c1-4-5-9-12-29-19(24-21-20(29)22(30)26(3)23(31)25(21)2)17-27-13-15-28(16-14-27)18-10-7-6-8-11-18/h6-8,10-11H,4-5,9,12-17H2,1-3H3/p+1