8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-phenylpropyl)purin-6-amine

Systemtic Name: 8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-phenylpropyl)purin-6-amine Openeye Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-phenylpropyl)purin-6-amine CAS Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-(3-phenylpropyl)-6-purinamine IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-phenylpropyl)purin-6-amine Traditional Name: [8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-(3-phenylpropyl)purin-6-yl]amine Formula: C21H18BrN5O2S MolecularWeight: 484.36892

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=CC(=C(C=C2O1)Br)SC3=NC4=C(N3CCCC5=CC=CC=C5)N=CN=C4N

Isomeric SMILES

C1OC2=CC(=C(C=C2O1)Br)SC3=NC4=C(N3CCCC5=CC=CC=C5)N=CN=C4N

InChI

InChI=1S/C21H18BrN5O2S/c22-14-9-15-16(29-12-28-15)10-17(14)30-21-26-18-19(23)24-11-25-20(18)27(21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H2,23,24,25)