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

Systemtic Name: 8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine Openeye Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine CAS Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-[3-(propan-2-ylamino)propyl]-6-purinamine IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine Traditional Name: 3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]propyl-isopropyl-amine Formula: C18H21BrN6O2S MolecularWeight: 465.36734

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NCCCN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)Br

Isomeric SMILES

CC(C)NCCCN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)Br

InChI

InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)