(9-methylpurin-8-yl) 2-ethynyl-3-(1-oxidanylcyclohexyl)benzoate hydrochloride

Systemtic Name: (9-methylpurin-8-yl) 2-ethynyl-3-(1-oxidanylcyclohexyl)benzoate hydrochloride Openeye Name: (9-methylpurin-8-yl) 2-ethynyl-3-(1-hydroxycyclohexyl)benzoate hydrochloride CAS Name: 2-ethynyl-3-(1-hydroxycyclohexyl)benzoic acid (9-methyl-8-purinyl) ester hydrochloride IUPAC Name: (9-methylpurin-8-yl) 2-ethynyl-3-(1-hydroxycyclohexyl)benzoate hydrochloride Traditional Name: 2-ethynyl-3-(1-hydroxycyclohexyl)benzoic acid (9-methylpurin-8-yl) ester hydrochloride Formula: C21H21ClN4O3 MolecularWeight: 412.86944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC=NC=C2N=C1OC(=O)C3=C(C(=CC=C3)C4(CCCCC4)O)C#C.Cl

Isomeric SMILES

CN1C2=NC=NC=C2N=C1OC(=O)C3=C(C(=CC=C3)C4(CCCCC4)O)C#C.Cl

InChI

InChI=1S/C21H20N4O3.ClH/c1-3-14-15(8-7-9-16(14)21(27)10-5-4-6-11-21)19(26)28-20-24-17-12-22-13-23-18(17)25(20)2;/h1,7-9,12-13,27H,4-6,10-11H2,2H3;1H