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

Systemtic Name: methyl 2-[3-[[6-azanyl-8-bromanyl-2-(2-phenylsulfanylethoxy)purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-8-bromo-2-(2-phenylsulfanylethoxy)purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-bromo-2-[2-(phenylthio)ethoxy]-9-purinyl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-8-bromo-2-(2-phenylsulfanylethoxy)purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-8-bromo-2-[2-(phenylthio)ethoxy]purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C23H22BrN5O3S MolecularWeight: 528.42148

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)OCCSC4=CC=CC=C4)N)N=C2Br

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)OCCSC4=CC=CC=C4)N)N=C2Br

InChI

InChI=1S/C23H22BrN5O3S/c1-31-18(30)13-15-6-5-7-16(12-15)14-29-21-19(26-22(29)24)20(25)27-23(28-21)32-10-11-33-17-8-3-2-4-9-17/h2-9,12H,10-11,13-14H2,1H3,(H2,25,27,28)