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

Systemtic Name: 3,7-dimethyl-8-[2-[3-(3-oxidanylpropoxy)phenyl]ethynyl]-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-[3-(3-hydroxypropoxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-[3-(3-hydroxypropoxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-[3-(3-hydroxypropoxy)phenyl]ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-[3-(3-hydroxypropoxy)phenyl]ethynyl]-3,7-dimethyl-1-propargyl-xanthine Formula: C21H20N4O4 MolecularWeight: 392.4079

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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)OCCCO

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O4/c1-4-11-25-20(27)18-19(24(3)21(25)28)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-13-6-12-26/h1,5,7-8,14,26H,6,11-13H2,2-3H3