7-but-2-ynyl-1-methyl-3-(2-phenoxyethyl)-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-1-methyl-3-(2-phenoxyethyl)-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-1-methyl-3-(2-phenoxyethyl)-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-1-methyl-3-(2-phenoxyethyl)-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-1-methyl-3-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-1-methyl-3-(2-phenoxyethyl)-8-piperazino-xanthine Formula: C22H26N6O3 MolecularWeight: 422.48024

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CCOC4=CC=CC=C4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CCOC4=CC=CC=C4

InChI

InChI=1S/C22H26N6O3/c1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)28(22(30)25(2)20(18)29)15-16-31-17-8-6-5-7-9-17/h5-9,23H,10-16H2,1-2H3