8-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 8-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3,7-dimethyl-xanthine Formula: C19H16N6O2 MolecularWeight: 360.36934

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)NC(=O)N2C)CC#CC3=CC4=C(C=CC=NN4)C=C3

Isomeric SMILES

CN1C(=NC2=C1C(=O)NC(=O)N2C)CC#CC3=CC4=C(C=CC=NN4)C=C3

InChI

InChI=1S/C19H16N6O2/c1-24-15(21-17-16(24)18(26)22-19(27)25(17)2)7-3-5-12-8-9-13-6-4-10-20-23-14(13)11-12/h4,6,8-11,23H,7H2,1-2H3,(H,22,26,27)