5-[[2-[(3-methyl-1-oxidanyl-butan-2-yl)amino]-9-propan-2-yl-purin-6-yl]amino]-2-oxidanyl-benzoic acid

Systemtic Name: 5-[[2-[(3-methyl-1-oxidanyl-butan-2-yl)amino]-9-propan-2-yl-purin-6-yl]amino]-2-oxidanyl-benzoic acid Openeye Name: 2-hydroxy-5-[[2-[[1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid CAS Name: 2-hydroxy-5-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-yl-6-purinyl]amino]benzoic acid IUPAC Name: 2-hydroxy-5-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid Traditional Name: 2-hydroxy-5-[[9-isopropyl-2-[(2-methyl-1-methylol-propyl)amino]purin-6-yl]amino]benzoic acid Formula: C20H26N6O4 MolecularWeight: 414.45824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)O)C(=O)O)N=CN2C(C)C

Isomeric SMILES

CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)O)C(=O)O)N=CN2C(C)C

InChI

InChI=1S/C20H26N6O4/c1-10(2)14(8-27)23-20-24-17(16-18(25-20)26(9-21-16)11(3)4)22-12-5-6-15(28)13(7-12)19(29)30/h5-7,9-11,14,27-28H,8H2,1-4H3,(H,29,30)(H2,22,23,24,25)