3-butyl-8-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-methylol-1-(4-nitrobenzyl)-7-propyl-xanthine Formula: C20H25N5O5 MolecularWeight: 415.443

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=C(C=C3)[N+](=O)[O-])N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=C(C=C3)[N+](=O)[O-])N(C(=N2)CO)CCC

InChI

InChI=1S/C20H25N5O5/c1-3-5-11-23-18-17(22(10-4-2)16(13-26)21-18)19(27)24(20(23)28)12-14-6-8-15(9-7-14)25(29)30/h6-9,26H,3-5,10-13H2,1-2H3