[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 6-chloranylpyridine-3-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 6-chloranylpyridine-3-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 6-chloropyridine-3-carboxylate CAS Name: 6-chloro-3-pyridinecarboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 6-chloropyridine-3-carboxylate Traditional Name: 6-chloronicotinic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C18H20ClN5O4 MolecularWeight: 405.8355

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20ClN5O4/c1-3-5-8-24-15-14(16(25)22-18(24)27)23(4-2)13(21-15)10-28-17(26)11-6-7-12(19)20-9-11/h6-7,9H,3-5,8,10H2,1-2H3,(H,22,25,27)