7-[2-(4-chlorophenyl)sulfanylethyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione

Systemtic Name: 7-[2-(4-chlorophenyl)sulfanylethyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(4-chlorophenyl)sulfanylethyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[2-[(4-chlorophenyl)thio]ethyl]-3-methyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[2-(4-chlorophenyl)sulfanylethyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-[(4-chlorophenyl)thio]ethyl]-3-methyl-8-pyrrolidino-xanthine Formula: C18H20ClN5O2S MolecularWeight: 405.9017

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCC3)CCSC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCC3)CCSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H20ClN5O2S/c1-22-15-14(16(25)21-18(22)26)24(17(20-15)23-8-2-3-9-23)10-11-27-13-6-4-12(19)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,21,25,26)