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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[(2-pyrimidinylthio)methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(2-pyrimidylthio)methyl]xanthine Formula: C21H22N6O2S MolecularWeight: 422.50338

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=CC=N4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=CC=N4

InChI

InChI=1S/C21H22N6O2S/c1-2-3-12-26-16(14-30-20-22-10-7-11-23-20)24-18-17(26)19(28)25-21(29)27(18)13-15-8-5-4-6-9-15/h4-11H,2-3,12-14H2,1H3,(H,25,28,29)