[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-chloranylbenzoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-chloranylbenzoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 4-chlorobenzoate CAS Name: 4-chlorobenzoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C18H19ClN4O4 MolecularWeight: 390.82086

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)Cl)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C18H19ClN4O4/c1-3-4-9-23-15-14(16(24)21-18(23)26)22(2)13(20-15)10-27-17(25)11-5-7-12(19)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,21,24,26)