8-[2-[3-(2-dimethylaminoethyloxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[2-[3-(2-dimethylaminoethyloxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-[3-(2-dimethylaminoethyloxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-[3-(2-dimethylaminoethyloxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-[3-(2-dimethylaminoethyloxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-[3-(2-dimethylaminoethyloxy)phenyl]ethynyl]-3,7-dimethyl-1-propargyl-xanthine Formula: C22H23N5O3 MolecularWeight: 405.44972

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC(=CC=C3)OCCN(C)C

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC(=CC=C3)OCCN(C)C

InChI

InChI=1S/C22H23N5O3/c1-6-12-27-21(28)19-20(26(5)22(27)29)23-18(25(19)4)11-10-16-8-7-9-17(15-16)30-14-13-24(2)3/h1,7-9,15H,12-14H2,2-5H3