3-chloranyl-5-[[2-[[(2R)-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid

Systemtic Name: 3-chloranyl-5-[[2-[[(2R)-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid Openeye Name: 3-chloro-5-[[2-[[(1R)-1-(hydroxymethyl)propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid CAS Name: 3-chloro-5-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-yl-6-purinyl]amino]benzoic acid IUPAC Name: 3-chloro-5-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid Traditional Name: 3-chloro-5-[[9-isopropyl-2-[[(1R)-1-methylolpropyl]amino]purin-6-yl]amino]benzoic acid Formula: C19H23ClN6O3 MolecularWeight: 418.87732

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@H](CO)NC1=NC2=C(C(=N1)NC3=CC(=CC(=C3)C(=O)O)Cl)N=CN2C(C)C

InChI

InChI=1S/C19H23ClN6O3/c1-4-13(8-27)23-19-24-16(15-17(25-19)26(9-21-15)10(2)3)22-14-6-11(18(28)29)5-12(20)7-14/h5-7,9-10,13,27H,4,8H2,1-3H3,(H,28,29)(H2,22,23,24,25)/t13-/m1/s1