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

Systemtic Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione Openeye Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 8-[3-(1-imidazolyl)propylamino]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione IUPAC Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenoxypropyl)xanthine Formula: C21H25N7O3 MolecularWeight: 423.4683

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CCCOC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CCCOC4=CC=CC=C4

InChI

InChI=1S/C21H25N7O3/c1-26-18-17(19(29)25-21(26)30)28(12-6-14-31-16-7-3-2-4-8-16)20(24-18)23-9-5-11-27-13-10-22-15-27/h2-4,7-8,10,13,15H,5-6,9,11-12,14H2,1H3,(H,23,24)(H,25,29,30)