methyl 5-[(6-azanyl-8-bromanyl-2-butoxy-purin-9-yl)methyl]thiophene-2-carboxylate

Systemtic Name: methyl 5-[(6-azanyl-8-bromanyl-2-butoxy-purin-9-yl)methyl]thiophene-2-carboxylate Openeye Name: methyl 5-[(6-amino-8-bromo-2-butoxy-purin-9-yl)methyl]thiophene-2-carboxylate CAS Name: 5-[(6-amino-8-bromo-2-butoxy-9-purinyl)methyl]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]thiophene-2-carboxylate Traditional Name: 5-[(6-amino-8-bromo-2-butoxy-purin-9-yl)methyl]thiophene-2-carboxylic acid methyl ester Formula: C16H18BrN5O3S MolecularWeight: 440.31482

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC=C(S3)C(=O)OC)Br

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC=C(S3)C(=O)OC)Br

InChI

InChI=1S/C16H18BrN5O3S/c1-3-4-7-25-16-20-12(18)11-13(21-16)22(15(17)19-11)8-9-5-6-10(26-9)14(23)24-2/h5-6H,3-4,7-8H2,1-2H3,(H2,18,20,21)