7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

Systemtic Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[3-[(4,6-dimethyl-2-pyrimidinyl)thio]propyl]-3-methyl-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[3-[(4,6-dimethylpyrimidin-2-yl)thio]propyl]-3-methyl-8-(4-phenylpiperazino)xanthine Formula: C25H30N8O2S MolecularWeight: 506.6231

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCCN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCCN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C25H30N8O2S/c1-17-16-18(2)27-23(26-17)36-15-7-10-33-20-21(30(3)25(35)29-22(20)34)28-24(33)32-13-11-31(12-14-32)19-8-5-4-6-9-19/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,29,34,35)