3-methyl-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: 3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C24H35N6O4+ MolecularWeight: 471.5725

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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)NC3=O)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)NC3=O)C)O

InChI

InChI=1S/C24H34N6O4/c1-15(2)18-7-6-16(3)12-19(18)34-14-17(31)13-30-20-21(28(5)24(33)26-22(20)32)25-23(30)29-10-8-27(4)9-11-29/h6-7,12,15,17,31H,8-11,13-14H2,1-5H3,(H,26,32,33)/p+1/t17-/m0/s1