8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-1,7-bis(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-1,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 1,7-dibenzyl-8-(3-chloro-2-hydroxy-propyl)sulfanyl-3-methyl-purine-2,6-dione CAS Name: 8-[(3-chloro-2-hydroxypropyl)thio]-3-methyl-1,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 1,7-dibenzyl-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione Traditional Name: 1,7-dibenzyl-8-[(3-chloro-2-hydroxy-propyl)thio]-3-methyl-xanthine Formula: C23H23ClN4O3S MolecularWeight: 470.97172

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SCC(CCl)O)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SCC(CCl)O)CC4=CC=CC=C4

InChI

InChI=1S/C23H23ClN4O3S/c1-26-20-19(21(30)28(23(26)31)14-17-10-6-3-7-11-17)27(13-16-8-4-2-5-9-16)22(25-20)32-15-18(29)12-24/h2-11,18,29H,12-15H2,1H3