1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2S)-3-(5-methyl-2-propan-2-yl-phenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2S)-3-(5-methyl-2-propan-2-yl-phenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C25H37N6O4+ MolecularWeight: 485.59908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C)C)OCC(CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=C(C=C1)C(C)C)OC[C@H](CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C25H36N6O4/c1-16(2)19-8-7-17(3)13-20(19)35-15-18(32)14-31-21-22(28(5)25(34)29(6)23(21)33)26-24(31)30-11-9-27(4)10-12-30/h7-8,13,16,18,32H,9-12,14-15H2,1-6H3/p+1/t18-/m0/s1