8-(1,3-benzodioxol-5-ylsulfanyl)-9-(2-pyrrol-1-ylethyl)purin-6-amine

Systemtic Name: 8-(1,3-benzodioxol-5-ylsulfanyl)-9-(2-pyrrol-1-ylethyl)purin-6-amine Openeye Name: 8-(1,3-benzodioxol-5-ylsulfanyl)-9-(2-pyrrol-1-ylethyl)purin-6-amine CAS Name: 8-(1,3-benzodioxol-5-ylthio)-9-[2-(1-pyrrolyl)ethyl]-6-purinamine IUPAC Name: 8-(1,3-benzodioxol-5-ylsulfanyl)-9-(2-pyrrol-1-ylethyl)purin-6-amine Traditional Name: [8-(1,3-benzodioxol-5-ylthio)-9-(2-pyrrol-1-ylethyl)purin-6-yl]amine Formula: C18H16N6O2S MolecularWeight: 380.42364

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)SC3=NC4=C(N3CCN5C=CC=C5)N=CN=C4N

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)SC3=NC4=C(N3CCN5C=CC=C5)N=CN=C4N

InChI

InChI=1S/C18H16N6O2S/c19-16-15-17(21-10-20-16)24(8-7-23-5-1-2-6-23)18(22-15)27-12-3-4-13-14(9-12)26-11-25-13/h1-6,9-10H,7-8,11H2,(H2,19,20,21)