8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethyl-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C20H29N8O2S+ MolecularWeight: 445.56166

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC=CC(=N4)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC=CC(=N4)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H28N8O2S/c1-5-26-8-10-27(11-9-26)19-23-16-15(17(29)25(4)20(30)24(16)3)28(19)12-13-31-18-21-7-6-14(2)22-18/h6-7H,5,8-13H2,1-4H3/p+1