7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C23H33N6O4+ MolecularWeight: 457.54592

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C23H32N6O4/c1-5-16-7-6-8-18(13-16)33-15-17(30)14-29-19-20(26(3)23(32)27(4)21(19)31)24-22(29)28-11-9-25(2)10-12-28/h6-8,13,17,30H,5,9-12,14-15H2,1-4H3/p+1/t17-/m0/s1