8-[[(2S)-2-ethylhexyl]amino]-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione

Systemtic Name: 8-[[(2S)-2-ethylhexyl]amino]-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-[[(2S)-2-ethylhexyl]amino]-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[(2S)-2-ethylhexyl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[[(2S)-2-ethylhexyl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-[[(2S)-2-ethylhexyl]amino]-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C23H33N5O4 MolecularWeight: 443.53922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCC[C@H](CC)CNC1=NC2=C(N1C[C@H](COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C23H33N5O4/c1-4-6-10-16(5-2)13-24-22-25-20-19(21(30)26-23(31)27(20)3)28(22)14-17(29)15-32-18-11-8-7-9-12-18/h7-9,11-12,16-17,29H,4-6,10,13-15H2,1-3H3,(H,24,25)(H,26,30,31)/t16-,17+/m0/s1