1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C21H23N7O2S MolecularWeight: 437.51802

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC=CC=N4

InChI

InChI=1S/C21H23N7O2S/c1-25(14-15-8-5-4-6-9-15)20-24-17-16(18(29)27(3)21(30)26(17)2)28(20)12-13-31-19-22-10-7-11-23-19/h4-11H,12-14H2,1-3H3