3-butyl-8-[[(4-chloranyl-3-nitro-phenyl)amino]methyl]-7-ethyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[(4-chloranyl-3-nitro-phenyl)amino]methyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-chloro-3-nitro-anilino)methyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[(4-chloro-3-nitroanilino)methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-chloro-3-nitroanilino)methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[(4-chloro-3-nitro-anilino)methyl]-7-ethyl-xanthine Formula: C18H21ClN6O4 MolecularWeight: 420.85014

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=C(C=C3)Cl)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=C(C=C3)Cl)[N+](=O)[O-])CC

InChI

InChI=1S/C18H21ClN6O4/c1-3-5-8-24-16-15(17(26)22-18(24)27)23(4-2)14(21-16)10-20-11-6-7-12(19)13(9-11)25(28)29/h6-7,9,20H,3-5,8,10H2,1-2H3,(H,22,26,27)