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

Systemtic Name: methyl 2-[3-[[6-azanyl-8-bromanyl-2-(3-oxidanylpropoxy)purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropoxy)-9-purinyl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C18H20BrN5O4 MolecularWeight: 450.2865

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20BrN5O4/c1-27-13(26)9-11-4-2-5-12(8-11)10-24-16-14(21-17(24)19)15(20)22-18(23-16)28-7-3-6-25/h2,4-5,8,25H,3,6-7,9-10H2,1H3,(H2,20,22,23)