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

Systemtic Name: 7-(2-methylpropyl)-1-[(4-nitrophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isobutyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 7-(2-methylpropyl)-1-[(4-nitrophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(2-methylpropyl)-1-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isobutyl-1-(4-nitrobenzyl)xanthine Formula: C23H23N5O4 MolecularWeight: 433.45982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H23N5O4/c1-16(2)12-25-15-24-21-20(25)22(29)27(14-18-8-10-19(11-9-18)28(31)32)23(30)26(21)13-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3