3-butyl-7-ethyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(2-pyrimidinylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(2-pyrimidylthio)methyl]xanthine Formula: C16H20N6O2S MolecularWeight: 360.434

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CC=N3)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=CC=N3)CC

InChI

InChI=1S/C16H20N6O2S/c1-3-5-9-22-13-12(14(23)20-16(22)24)21(4-2)11(19-13)10-25-15-17-7-6-8-18-15/h6-8H,3-5,9-10H2,1-2H3,(H,20,23,24)