3,7-dimethyl-1-[3-(4-methyl-6-phenyl-pyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(4-methyl-6-phenyl-pyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(4-methyl-6-phenyl-pyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4-methyl-6-phenyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(4-methyl-6-phenyl-pyrimidin-2-yl)thio]propyl]xanthine Formula: C21H22N6O2S MolecularWeight: 422.50338

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC(=C1)C2=CC=CC=C2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=NC(=NC(=C1)C2=CC=CC=C2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H22N6O2S/c1-14-12-16(15-8-5-4-6-9-15)24-20(23-14)30-11-7-10-27-19(28)17-18(22-13-25(17)2)26(3)21(27)29/h4-6,8-9,12-13H,7,10-11H2,1-3H3