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

Systemtic Name: 2-[7-but-2-ynyl-8-chloranyl-2,6-bis(oxidanylidene)-1-phenethyl-purin-3-yl]ethanoic acid Openeye Name: 2-(7-but-2-ynyl-8-chloro-2,6-dioxo-1-phenethyl-purin-3-yl)acetic acid CAS Name: 2-(7-but-2-ynyl-8-chloro-2,6-dioxo-1-phenethyl-3-purinyl)acetic acid IUPAC Name: 2-(7-but-2-ynyl-8-chloro-2,6-dioxo-1-phenethylpurin-3-yl)acetic acid Traditional Name: 2-(7-but-2-ynyl-8-chloro-2,6-diketo-1-phenethyl-purin-3-yl)acetic acid Formula: C19H17ClN4O4 MolecularWeight: 400.81568

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C19H17ClN4O4/c1-2-3-10-22-15-16(21-18(22)20)24(12-14(25)26)19(28)23(17(15)27)11-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1H3,(H,25,26)