8-[(Z)-2-(3-methoxyphenyl)ethenyl]-7-methyl-3-(3-oxidanylpropyl)-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[(Z)-2-(3-methoxyphenyl)ethenyl]-7-methyl-3-(3-oxidanylpropyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-(3-hydroxypropyl)-8-[(Z)-2-(3-methoxyphenyl)vinyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-(3-hydroxypropyl)-8-[(Z)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-(3-hydroxypropyl)-8-[(Z)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-(3-hydroxypropyl)-8-[(Z)-2-(3-methoxyphenyl)vinyl]-7-methyl-1-propargyl-xanthine Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)C=CC3=CC(=CC=C3)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)/C=C\C3=CC(=CC=C3)OC

InChI

InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9-