N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chloranyl-7H-purin-6-yl)sulfanyl]propanamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chloranyl-7H-purin-6-yl)sulfanyl]propanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chloro-7H-purin-6-yl)sulfanyl]propanamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chloro-7H-purin-6-yl)thio]propanamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chloro-7H-purin-6-yl)sulfanyl]propanamide Traditional Name: 3-[(2-chloro-7H-purin-6-yl)thio]-N-piperonyl-propionamide Formula: C16H14ClN5O3S MolecularWeight: 391.83206

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)CCSC3=NC(=NC4=C3NC=N4)Cl

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CCSC3=NC(=NC4=C3NC=N4)Cl

InChI

InChI=1S/C16H14ClN5O3S/c17-16-21-14-13(19-7-20-14)15(22-16)26-4-3-12(23)18-6-9-1-2-10-11(5-9)25-8-24-10/h1-2,5,7H,3-4,6,8H2,(H,18,23)(H,19,20,21,22)