3-[(2-chloranyl-7H-purin-6-yl)sulfanyl]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one

Systemtic Name: 3-[(2-chloranyl-7H-purin-6-yl)sulfanyl]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-chloro-7H-purin-6-yl)sulfanyl]propan-1-one CAS Name: 3-[(2-chloro-7H-purin-6-yl)thio]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-propanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-chloro-7H-purin-6-yl)sulfanyl]propan-1-one Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-chloro-7H-purin-6-yl)thio]propan-1-one Formula: C19H22ClN6OS+ MolecularWeight: 417.93558

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CCSC3=NC(=NC4=C3NC=N4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CCSC3=NC(=NC4=C3NC=N4)Cl

InChI

InChI=1S/C19H21ClN6OS/c20-19-23-17-16(21-13-22-17)18(24-19)28-11-6-15(27)26-9-7-25(8-10-26)12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,21,22,23,24)/p+1