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

Systemtic Name: ethyl 4-[[2-chloranyl-9-(thiolan-3-yl)purin-6-yl]amino]benzoate Openeye Name: ethyl 4-[(2-chloro-9-tetrahydrothiophen-3-yl-purin-6-yl)amino]benzoate CAS Name: 4-[[2-chloro-9-(3-thiolanyl)-6-purinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-chloro-9-(thiolan-3-yl)purin-6-yl]amino]benzoate Traditional Name: 4-[(2-chloro-9-tetrahydrothiophen-3-yl-purin-6-yl)amino]benzoic acid ethyl ester Formula: C18H18ClN5O2S MolecularWeight: 403.88582

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2=NC(=NC3=C2N=CN3C4CCSC4)Cl

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=NC(=NC3=C2N=CN3C4CCSC4)Cl

InChI

InChI=1S/C18H18ClN5O2S/c1-2-26-17(25)11-3-5-12(6-4-11)21-15-14-16(23-18(19)22-15)24(10-20-14)13-7-8-27-9-13/h3-6,10,13H,2,7-9H2,1H3,(H,21,22,23)