3-methyl-7-(phenylmethyl)-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(phenylmethyl)-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 8-(4-allylpiperazin-4-ium-1-yl)-7-benzyl-3-methyl-purine-2,6-dione CAS Name: 3-methyl-7-(phenylmethyl)-8-(4-prop-2-enyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 8-(4-allylpiperazin-4-ium-1-yl)-7-benzyl-3-methyl-xanthine Formula: C20H25N6O2+ MolecularWeight: 381.4515

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC=C)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC=C)CC4=CC=CC=C4

InChI

InChI=1S/C20H24N6O2/c1-3-9-24-10-12-25(13-11-24)19-21-17-16(18(27)22-20(28)23(17)2)26(19)14-15-7-5-4-6-8-15/h3-8H,1,9-14H2,2H3,(H,22,27,28)/p+1