1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-chloranyl-7H-purin-6-yl)sulfanyl]propan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-chloranyl-7H-purin-6-yl)sulfanyl]propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-chloro-7H-purin-6-yl)sulfanyl]propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-[(2-chloro-7H-purin-6-yl)thio]-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-chloro-7H-purin-6-yl)sulfanyl]propan-1-one Traditional Name: 3-[(2-chloro-7H-purin-6-yl)thio]-1-(4-piperonylpiperazino)propan-1-one Formula: C20H21ClN6O3S MolecularWeight: 460.93714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CCSC4=NC(=NC5=C4NC=N5)Cl

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CCSC4=NC(=NC5=C4NC=N5)Cl

InChI

InChI=1S/C20H21ClN6O3S/c21-20-24-18-17(22-11-23-18)19(25-20)31-8-3-16(28)27-6-4-26(5-7-27)10-13-1-2-14-15(9-13)30-12-29-14/h1-2,9,11H,3-8,10,12H2,(H,22,23,24,25)