8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-phenylbutyl)purin-6-amine

Systemtic Name: 8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-phenylbutyl)purin-6-amine Openeye Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-phenylbutyl)purin-6-amine CAS Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-(2-phenylbutyl)-6-purinamine IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-phenylbutyl)purin-6-amine Traditional Name: [8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-(2-phenylbutyl)purin-6-yl]amine Formula: C22H20BrN5O2S MolecularWeight: 498.3955

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)Br)C5=CC=CC=C5

Isomeric SMILES

CCC(CN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)Br)C5=CC=CC=C5

InChI

InChI=1S/C22H20BrN5O2S/c1-2-13(14-6-4-3-5-7-14)10-28-21-19(20(24)25-11-26-21)27-22(28)31-18-9-17-16(8-15(18)23)29-12-30-17/h3-9,11,13H,2,10,12H2,1H3,(H2,24,25,26)