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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-(pyridin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(2-pyridylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[(2-pyridinylthio)methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(pyridin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(2-pyridylthio)methyl]xanthine Formula: C22H23N5O2S MolecularWeight: 421.51532

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N5O2S/c1-2-3-13-26-17(15-30-18-11-7-8-12-23-18)24-20-19(26)21(28)25-22(29)27(20)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,25,28,29)