methyl 2-[3-[(6-azanyl-8-bromanyl-2-cyclopentyl-purin-9-yl)methyl]phenyl]ethanoate

Systemtic Name: methyl 2-[3-[(6-azanyl-8-bromanyl-2-cyclopentyl-purin-9-yl)methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[(6-amino-8-bromo-2-cyclopentyl-purin-9-yl)methyl]phenyl]acetate CAS Name: 2-[3-[(6-amino-8-bromo-2-cyclopentyl-9-purinyl)methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[(6-amino-8-bromo-2-cyclopentylpurin-9-yl)methyl]phenyl]acetate Traditional Name: 2-[3-[(6-amino-8-bromo-2-cyclopentyl-purin-9-yl)methyl]phenyl]acetic acid methyl ester Formula: C20H22BrN5O2 MolecularWeight: 444.32498

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)C4CCCC4)N)N=C2Br

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)C4CCCC4)N)N=C2Br

InChI

InChI=1S/C20H22BrN5O2/c1-28-15(27)10-12-5-4-6-13(9-12)11-26-19-16(23-20(26)21)17(22)24-18(25-19)14-7-2-3-8-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,22,24,25)