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

Systemtic Name: methyl 2-[3-[[6-azanyl-8-bromanyl-2-(3-oxidanylpropyl)purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropyl)purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropyl)-9-purinyl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropyl)purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-8-bromo-2-(3-hydroxypropyl)purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C18H20BrN5O3 MolecularWeight: 434.2871

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20BrN5O3/c1-27-14(26)9-11-4-2-5-12(8-11)10-24-17-15(23-18(24)19)16(20)21-13(22-17)6-3-7-25/h2,4-5,8,25H,3,6-7,9-10H2,1H3,(H2,20,21,22)