2-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate; 2-(3,4-dimethoxyphenyl)ethylazanium

Systemtic Name: 2-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate; 2-(3,4-dimethoxyphenyl)ethylazanium Openeye Name: 2-(8-bromo-3-methyl-2,6-dioxo-purin-7-yl)acetate; 2-(3,4-dimethoxyphenyl)ethylammonium CAS Name: 2-(8-bromo-3-methyl-2,6-dioxo-7-purinyl)acetate; 2-(3,4-dimethoxyphenyl)ethylammonium IUPAC Name: 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate; 2-(3,4-dimethoxyphenyl)ethylazanium Traditional Name: 2-(8-bromo-2,6-diketo-3-methyl-purin-7-yl)acetate; homoveratrylammonium Formula: C18H22BrN5O6 MolecularWeight: 484.30118

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)[O-].COC1=C(C=C(C=C1)CC[NH3+])OC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)[O-].COC1=C(C=C(C=C1)CC[NH3+])OC

InChI

InChI=1S/C10H15NO2.C8H7BrN4O4/c1-12-9-4-3-8(5-6-11)7-10(9)13-2;1-12-5-4(6(16)11-8(12)17)13(2-3(14)15)7(9)10-5/h3-4,7H,5-6,11H2,1-2H3;2H2,1H3,(H,14,15)(H,11,16,17)