4-[[2-chloranyl-9-(oxolan-3-yl)purin-6-yl]amino]benzoate

Systemtic Name: 4-[[2-chloranyl-9-(oxolan-3-yl)purin-6-yl]amino]benzoate Openeye Name: 4-[(2-chloro-9-tetrahydrofuran-3-yl-purin-6-yl)amino]benzoate CAS Name: 4-[[2-chloro-9-(3-oxolanyl)-6-purinyl]amino]benzoate IUPAC Name: 4-[[2-chloro-9-(oxolan-3-yl)purin-6-yl]amino]benzoate Traditional Name: 4-[(2-chloro-9-tetrahydrofuran-3-yl-purin-6-yl)amino]benzoate Formula: C16H13ClN5O3- MolecularWeight: 358.75912

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC1N2C=NC3=C2N=C(N=C3NC4=CC=C(C=C4)C(=O)[O-])Cl

Isomeric SMILES

C1COCC1N2C=NC3=C2N=C(N=C3NC4=CC=C(C=C4)C(=O)[O-])Cl

InChI

InChI=1S/C16H14ClN5O3/c17-16-20-13(19-10-3-1-9(2-4-10)15(23)24)12-14(21-16)22(8-18-12)11-5-6-25-7-11/h1-4,8,11H,5-7H2,(H,23,24)(H,19,20,21)/p-1