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

Systemtic Name: methyl 2-[3-[[6-azanyl-8-bromanyl-2-(2-methylsulfonylethoxy)purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-8-bromo-2-(2-methylsulfonylethoxy)purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-bromo-2-(2-methylsulfonylethoxy)-9-purinyl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-8-bromo-2-(2-methylsulfonylethoxy)purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-8-bromo-2-(2-mesylethoxy)purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C18H20BrN5O5S MolecularWeight: 498.3509

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20BrN5O5S/c1-28-13(25)9-11-4-3-5-12(8-11)10-24-16-14(21-17(24)19)15(20)22-18(23-16)29-6-7-30(2,26)27/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,22,23)