1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(2-oxidanylpropylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(2-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-(2-hydroxypropylthio)-1,3-dimethyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-(2-hydroxypropylthio)-1,3-dimethyl-7-(1-naphthylmethyl)xanthine Formula: C21H22N4O3S MolecularWeight: 410.48938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CSC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C)O

Isomeric SMILES

CC(CSC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C)O

InChI

InChI=1S/C21H22N4O3S/c1-13(26)12-29-20-22-18-17(19(27)24(3)21(28)23(18)2)25(20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,26H,11-12H2,1-3H3