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

Systemtic Name: ethyl 3-[[2-chloranyl-9-(phenylmethyl)purin-6-yl]amino]benzoate Openeye Name: ethyl 3-[(9-benzyl-2-chloro-purin-6-yl)amino]benzoate CAS Name: 3-[[2-chloro-9-(phenylmethyl)-6-purinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate Traditional Name: 3-[(9-benzyl-2-chloro-purin-6-yl)amino]benzoic acid ethyl ester Formula: C21H18ClN5O2 MolecularWeight: 407.85292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=NC(=NC3=C2N=CN3CC4=CC=CC=C4)Cl

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=NC(=NC3=C2N=CN3CC4=CC=CC=C4)Cl

InChI

InChI=1S/C21H18ClN5O2/c1-2-29-20(28)15-9-6-10-16(11-15)24-18-17-19(26-21(22)25-18)27(13-23-17)12-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3,(H,24,25,26)