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

Systemtic Name: 8-(1H-indol-3-yl)-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-(1H-indol-3-yl)-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-(1H-indol-3-yl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-(1H-indol-3-yl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-(1H-indol-3-yl)-3,7-dimethyl-1-propargyl-xanthine Formula: C18H15N5O2 MolecularWeight: 333.344

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1C3=CNC4=CC=CC=C43)N(C(=O)N(C2=O)CC#C)C

Isomeric SMILES

CN1C2=C(N=C1C3=CNC4=CC=CC=C43)N(C(=O)N(C2=O)CC#C)C

InChI

InChI=1S/C18H15N5O2/c1-4-9-23-17(24)14-16(22(3)18(23)25)20-15(21(14)2)12-10-19-13-8-6-5-7-11(12)13/h1,5-8,10,19H,9H2,2-3H3