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

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

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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)CCCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCCSC4=NC=CC=N4

InChI

InChI=1S/C21H23N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11H,7,12-14H2,1-2H3,(H,25,29,30)