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

Systemtic Name: 7-[(2S)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C22H31N6O4+ MolecularWeight: 443.51934

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C22H30N6O4/c1-4-15-5-7-17(8-6-15)32-14-16(29)13-28-18-19(26(3)22(31)24-20(18)30)23-21(28)27-11-9-25(2)10-12-27/h5-8,16,29H,4,9-14H2,1-3H3,(H,24,30,31)/p+1/t16-/m0/s1