3-methyl-8-[methyl-(phenylmethyl)amino]-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C22H25N7O2S MolecularWeight: 451.5446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H25N7O2S/c1-15-10-11-23-20(24-15)32-13-7-12-29-17-18(28(3)22(31)26-19(17)30)25-21(29)27(2)14-16-8-5-4-6-9-16/h4-6,8-11H,7,12-14H2,1-3H3,(H,26,30,31)