7-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

Systemtic Name: 7-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Openeye Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione CAS Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]purine-2,6-dione IUPAC Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Traditional Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]xanthine Formula: C18H16ClN7O4S MolecularWeight: 461.88214

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=NC3=C(N2CC4=CC5=C(C=C4Cl)OCO5)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CN1C=NN=C1SC2=NC3=C(N2CC4=CC5=C(C=C4Cl)OCO5)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C18H16ClN7O4S/c1-23-7-20-22-17(23)31-16-21-14-13(15(27)25(3)18(28)24(14)2)26(16)6-9-4-11-12(5-10(9)19)30-8-29-11/h4-5,7H,6,8H2,1-3H3