1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonyl-purine-2,6-dione

Systemtic Name: 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonyl-purine-2,6-dione Openeye Name: 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonyl-purine-2,6-dione CAS Name: 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione IUPAC Name: 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione Traditional Name: 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonyl-xanthine Formula: C20H25N5O6S MolecularWeight: 463.5074

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C(=N2)C)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C(=N2)C)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N5O6S/c1-4-6-11-22-18-17(19(26)23(20(22)27)12-7-5-2)24(14(3)21-18)32(30,31)16-10-8-9-15(13-16)25(28)29/h8-10,13H,4-7,11-12H2,1-3H3