8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[3-(1-imidazolyl)propylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C21H25N7O2 MolecularWeight: 407.4689

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C21H25N7O2/c1-26-18-17(19(29)25-21(26)30)28(13-5-9-16-7-3-2-4-8-16)20(24-18)23-10-6-12-27-14-11-22-15-27/h2-4,7-8,11,14-15H,5-6,9-10,12-13H2,1H3,(H,23,24)(H,25,29,30)