2-chloranyl-4-[[2-[(3-methyl-1-oxidanyl-butan-2-yl)amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid

Systemtic Name: 2-chloranyl-4-[[2-[(3-methyl-1-oxidanyl-butan-2-yl)amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid Openeye Name: 2-chloro-4-[[2-[[1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid CAS Name: 2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-yl-6-purinyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid Traditional Name: 2-chloro-4-[[9-isopropyl-2-[(2-methyl-1-methylol-propyl)amino]purin-6-yl]amino]benzoic acid Formula: C20H25ClN6O3 MolecularWeight: 432.9039

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)