8-[3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]propylsulfanyl]-3-methyl-7-pentyl-purine-2,6-dione

Systemtic Name: 8-[3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]propylsulfanyl]-3-methyl-7-pentyl-purine-2,6-dione Openeye Name: 8-[3-(8-bromo-3-methyl-2,6-dioxo-purin-7-yl)propylsulfanyl]-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 8-[3-(8-bromo-3-methyl-2,6-dioxo-7-purinyl)propylthio]-3-methyl-7-pentylpurine-2,6-dione IUPAC Name: 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[3-(8-bromo-2,6-diketo-3-methyl-purin-7-yl)propylthio]-3-methyl-xanthine Formula: C20H25BrN8O4S MolecularWeight: 553.4327

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1SCCCN3C4=C(N=C3Br)N(C(=O)NC4=O)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1SCCCN3C4=C(N=C3Br)N(C(=O)NC4=O)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H25BrN8O4S/c1-4-5-6-8-29-12-14(27(3)19(33)25-16(12)31)23-20(29)34-10-7-9-28-11-13(22-17(28)21)26(2)18(32)24-15(11)30/h4-10H2,1-3H3,(H,24,30,32)(H,25,31,33)