2-chloranyl-4-[[5-[[(2R)-3-methyl-1-oxidanyl-butan-2-yl]amino]-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

Systemtic Name: 2-chloranyl-4-[[5-[[(2R)-3-methyl-1-oxidanyl-butan-2-yl]amino]-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid Openeye Name: 2-chloro-4-[[5-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid CAS Name: 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid IUPAC Name: 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid Traditional Name: 2-chloro-4-[[5-[[(1R)-2-methyl-1-methylol-propyl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid Formula: C16H18ClN7O3 MolecularWeight: 391.81222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CO)NC1=NC2=NNN=C2C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl

Isomeric SMILES

CC(C)[C@H](CO)NC1=NC2=NNN=C2C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C16H18ClN7O3/c1-7(2)11(6-25)19-16-20-13(12-14(21-16)23-24-22-12)18-8-3-4-9(15(26)27)10(17)5-8/h3-5,7,11,25H,6H2,1-2H3,(H,26,27)(H3,18,19,20,21,22,23,24)/t11-/m0/s1