3-[6-azanyl-8-(2-fluorophenyl)-9-methyl-purin-2-yl]pent-4-yne-1,2,3-triol hydrochloride

Systemtic Name: 3-[6-azanyl-8-(2-fluorophenyl)-9-methyl-purin-2-yl]pent-4-yne-1,2,3-triol hydrochloride Openeye Name: 3-[6-amino-8-(2-fluorophenyl)-9-methyl-purin-2-yl]pent-4-yne-1,2,3-triol hydrochloride CAS Name: 3-[6-amino-8-(2-fluorophenyl)-9-methyl-2-purinyl]-4-pentyne-1,2,3-triol hydrochloride IUPAC Name: 3-[6-amino-8-(2-fluorophenyl)-9-methylpurin-2-yl]pent-4-yne-1,2,3-triol hydrochloride Traditional Name: 3-[6-amino-8-(2-fluorophenyl)-9-methyl-purin-2-yl]pent-4-yne-1,2,3-triol hydrochloride Formula: C17H17ClFN5O3 MolecularWeight: 393.799983

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC(=N2)C(C#C)(C(CO)O)O)N)N=C1C3=CC=CC=C3F.Cl

Isomeric SMILES

CN1C2=C(C(=NC(=N2)C(C#C)(C(CO)O)O)N)N=C1C3=CC=CC=C3F.Cl

InChI

InChI=1S/C17H16FN5O3.ClH/c1-3-17(26,11(25)8-24)16-21-13(19)12-15(22-16)23(2)14(20-12)9-6-4-5-7-10(9)18;/h1,4-7,11,24-26H,8H2,2H3,(H2,19,21,22);1H