8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-phenethyl-purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCN3C=CN=C3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCN3C=CN=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H25N7O2/c1-25-18-17(19(29)26(2)21(25)30)28(13-9-16-7-4-3-5-8-16)20(24-18)23-10-6-12-27-14-11-22-15-27/h3-5,7-8,11,14-15H,6,9-10,12-13H2,1-2H3,(H,23,24)