methyl 3-[(6-azanyl-8-bromanyl-2-butoxy-purin-9-yl)methyl]benzoate

Systemtic Name: methyl 3-[(6-azanyl-8-bromanyl-2-butoxy-purin-9-yl)methyl]benzoate Openeye Name: methyl 3-[(6-amino-8-bromo-2-butoxy-purin-9-yl)methyl]benzoate CAS Name: 3-[(6-amino-8-bromo-2-butoxy-9-purinyl)methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]benzoate Traditional Name: 3-[(6-amino-8-bromo-2-butoxy-purin-9-yl)methyl]benzoic acid methyl ester Formula: C18H20BrN5O3 MolecularWeight: 434.2871

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC=CC(=C3)C(=O)OC)Br

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC=CC(=C3)C(=O)OC)Br

InChI

InChI=1S/C18H20BrN5O3/c1-3-4-8-27-18-22-14(20)13-15(23-18)24(17(19)21-13)10-11-6-5-7-12(9-11)16(25)26-2/h5-7,9H,3-4,8,10H2,1-2H3,(H2,20,22,23)