8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(1,3-benzothiazol-2-ylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(1,3-benzothiazol-2-ylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H17N5O2S2 MolecularWeight: 435.52198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NC5=CC=CC=C5S4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NC5=CC=CC=C5S4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H17N5O2S2/c1-12-6-5-7-13(10-12)11-26-16-17(25(2)19(28)24-18(16)27)23-20(26)30-21-22-14-8-3-4-9-15(14)29-21/h3-10H,11H2,1-2H3,(H,24,27,28)