3-methyl-8-[methyl-(phenylmethyl)amino]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-3-methyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C20H21N7O2S MolecularWeight: 423.49144

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC=CC=N4

InChI

InChI=1S/C20H21N7O2S/c1-25(13-14-7-4-3-5-8-14)19-23-16-15(17(28)24-20(29)26(16)2)27(19)11-12-30-18-21-9-6-10-22-18/h3-10H,11-13H2,1-2H3,(H,24,28,29)