3-[6-azanyl-9-methyl-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-8-yl]benzoic acid

Systemtic Name: 3-[6-azanyl-9-methyl-2-[2-(1-oxidanylcyclohexyl)ethynyl]purin-8-yl]benzoic acid Openeye Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methyl-purin-8-yl]benzoic acid CAS Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methyl-8-purinyl]benzoic acid IUPAC Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methylpurin-8-yl]benzoic acid Traditional Name: 3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methyl-purin-8-yl]benzoic acid Formula: C21H21N5O3 MolecularWeight: 391.42314

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC(=CC=C4)C(=O)O

Isomeric SMILES

CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC(=CC=C4)C(=O)O

InChI

InChI=1S/C21H21N5O3/c1-26-18(13-6-5-7-14(12-13)20(27)28)25-16-17(22)23-15(24-19(16)26)8-11-21(29)9-3-2-4-10-21/h5-7,12,29H,2-4,9-10H2,1H3,(H,27,28)(H2,22,23,24)