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

Systemtic Name: 3-butyl-7-(3-methylbutyl)-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-isopentyl-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-(3-methylbutyl)-8-[(2-pyrimidinylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-(3-methylbutyl)-8-(pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-isoamyl-8-[(2-pyrimidylthio)methyl]xanthine Formula: C19H26N6O2S MolecularWeight: 402.51374

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N6O2S/c1-4-5-10-25-16-15(17(26)23-19(25)27)24(11-7-13(2)3)14(22-16)12-28-18-20-8-6-9-21-18/h6,8-9,13H,4-5,7,10-12H2,1-3H3,(H,23,26,27)