7-but-2-ynyl-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 7-but-2-ynyl-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 7-but-2-ynyl-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-1-propargyl-xanthine Formula: C22H18N4O3 MolecularWeight: 386.40332

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC(=CC=C3)OC

Isomeric SMILES

CC#CCN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC(=CC=C3)OC

InChI

InChI=1S/C22H18N4O3/c1-5-7-14-25-18(12-11-16-9-8-10-17(15-16)29-4)23-20-19(25)21(27)26(13-6-2)22(28)24(20)3/h2,8-10,15H,13-14H2,1,3-4H3