[2-phenyl-2-(7H-purin-6-ylamino)ethyl] 3-bromanylbenzoate

Systemtic Name: [2-phenyl-2-(7H-purin-6-ylamino)ethyl] 3-bromanylbenzoate Openeye Name: [2-phenyl-2-(7H-purin-6-ylamino)ethyl] 3-bromobenzoate CAS Name: 3-bromobenzoic acid [2-phenyl-2-(7H-purin-6-ylamino)ethyl] ester IUPAC Name: [2-phenyl-2-(7H-purin-6-ylamino)ethyl] 3-bromobenzoate Traditional Name: 3-bromobenzoic acid [2-phenyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C20H16BrN5O2 MolecularWeight: 438.27734

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(COC(=O)C2=CC(=CC=C2)Br)NC3=NC=NC4=C3NC=N4

Isomeric SMILES

C1=CC=C(C=C1)C(COC(=O)C2=CC(=CC=C2)Br)NC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C20H16BrN5O2/c21-15-8-4-7-14(9-15)20(27)28-10-16(13-5-2-1-3-6-13)26-19-17-18(23-11-22-17)24-12-25-19/h1-9,11-12,16H,10H2,(H2,22,23,24,25,26)