3-methyl-7-(3-methylbut-2-enyl)-1-(phenylmethyl)-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-methylbut-2-enyl)-1-(phenylmethyl)-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 1-benzyl-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbut-2-enyl)-1-(phenylmethyl)-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 1-benzyl-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 1-benzyl-3-methyl-7-(3-methylbut-2-enyl)-8-piperazino-xanthine Formula: C22H28N6O2 MolecularWeight: 408.49672

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C)C

Isomeric SMILES

CC(=CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C)C

InChI

InChI=1S/C22H28N6O2/c1-16(2)9-12-27-18-19(24-21(27)26-13-10-23-11-14-26)25(3)22(30)28(20(18)29)15-17-7-5-4-6-8-17/h4-9,23H,10-15H2,1-3H3