3,7-dimethyl-1-[3-[(2-phenoxyphenyl)methylsulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(2-phenoxyphenyl)methylsulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(2-phenoxyphenyl)methylsulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(2-phenoxyphenyl)methylthio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(2-phenoxyphenyl)methylsulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(2-phenoxybenzyl)thio]propyl]xanthine Formula: C23H24N4O3S MolecularWeight: 436.52666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC=CC=C3OC4=CC=CC=C4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC=CC=C3OC4=CC=CC=C4

InChI

InChI=1S/C23H24N4O3S/c1-25-16-24-21-20(25)22(28)27(23(29)26(21)2)13-8-14-31-15-17-9-6-7-12-19(17)30-18-10-4-3-5-11-18/h3-7,9-12,16H,8,13-15H2,1-2H3