ethyl 2-[7-but-2-ynyl-8-chloranyl-2,6-bis(oxidanylidene)-1-phenethyl-purin-3-yl]ethanoate

Systemtic Name: ethyl 2-[7-but-2-ynyl-8-chloranyl-2,6-bis(oxidanylidene)-1-phenethyl-purin-3-yl]ethanoate Openeye Name: ethyl 2-(7-but-2-ynyl-8-chloro-2,6-dioxo-1-phenethyl-purin-3-yl)acetate CAS Name: 2-(7-but-2-ynyl-8-chloro-2,6-dioxo-1-phenethyl-3-purinyl)acetic acid ethyl ester IUPAC Name: ethyl 2-(7-but-2-ynyl-8-chloro-2,6-dioxo-1-phenethylpurin-3-yl)acetate Traditional Name: 2-(7-but-2-ynyl-8-chloro-2,6-diketo-1-phenethyl-purin-3-yl)acetic acid ethyl ester Formula: C21H21ClN4O4 MolecularWeight: 428.86884

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=C(C(=O)N(C1=O)CCC3=CC=CC=C3)N(C(=N2)Cl)CC#CC

Isomeric SMILES

CCOC(=O)CN1C2=C(C(=O)N(C1=O)CCC3=CC=CC=C3)N(C(=N2)Cl)CC#CC

InChI

InChI=1S/C21H21ClN4O4/c1-3-5-12-24-17-18(23-20(24)22)26(14-16(27)30-4-2)21(29)25(19(17)28)13-11-15-9-7-6-8-10-15/h6-10H,4,11-14H2,1-2H3