8-(4-ethylpiperazin-1-yl)-3-methyl-7-[(2R)-3-(5-methyl-2-propan-2-yl-phenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-1-yl)-3-methyl-7-[(2R)-3-(5-methyl-2-propan-2-yl-phenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-1-yl)-7-[(2R)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazinyl)-7-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-1-yl)-7-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazino)-7-[(2R)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-3-methyl-xanthine Formula: C25H36N6O4 MolecularWeight: 484.59114

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC3=C(N2CC(COC4=C(C=CC(=C4)C)C(C)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

CCN1CCN(CC1)C2=NC3=C(N2C[C@H](COC4=C(C=CC(=C4)C)C(C)C)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C25H36N6O4/c1-6-29-9-11-30(12-10-29)24-26-22-21(23(33)27-25(34)28(22)5)31(24)14-18(32)15-35-20-13-17(4)7-8-19(20)16(2)3/h7-8,13,16,18,32H,6,9-12,14-15H2,1-5H3,(H,27,33,34)/t18-/m1/s1