7-(3-methylbutyl)-1-[(4-nitrophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(3-methylbutyl)-1-[(4-nitrophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-1-[(4-nitrophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-(4-nitrobenzyl)xanthine Formula: C24H25N5O4 MolecularWeight: 447.4864

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C24H25N5O4/c1-17(2)12-13-26-16-25-22-21(26)23(30)28(15-19-8-10-20(11-9-19)29(32)33)24(31)27(22)14-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3