7-butyl-8-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]purine-2,6-dione CAS Name: 7-butyl-8-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]xanthine Formula: C22H25N7O4 MolecularWeight: 451.4784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4C(=C(C(=N4)C)[N+](=O)[O-])C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4C(=C(C(=N4)C)[N+](=O)[O-])C

InChI

InChI=1S/C22H25N7O4/c1-4-5-11-26-17(13-28-15(3)18(29(32)33)14(2)25-28)23-20-19(26)21(30)24-22(31)27(20)12-16-9-7-6-8-10-16/h6-10H,4-5,11-13H2,1-3H3,(H,24,30,31)