1,3-dimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-xanthine Formula: C21H27N6O2+ MolecularWeight: 395.47808

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC=C

InChI

InChI=1S/C21H26N6O2/c1-4-10-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-13-11-25(12-14-26)15-16-8-6-5-7-9-16/h4-9H,1,10-15H2,2-3H3/p+1