7-butyl-3-(phenylmethyl)-8-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[(4-thieno[3,2-d]pyrimidinylthio)methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(thieno[3,2-d]pyrimidin-4-ylthio)methyl]xanthine Formula: C23H22N6O2S2 MolecularWeight: 478.58978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=NC5=C4SC=C5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=NC5=C4SC=C5

InChI

InChI=1S/C23H22N6O2S2/c1-2-3-10-28-17(13-33-22-19-16(9-11-32-19)24-14-25-22)26-20-18(28)21(30)27-23(31)29(20)12-15-7-5-4-6-8-15/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,27,30,31)