2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-purine; methanesulfonic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-purine; methanesulfonic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-purine; methanesulfonic acid CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-9-methylpurine; methanesulfonic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methylpurine; methanesulfonic acid Traditional Name: mesylic acid; 9-methyl-2-(4-piperonylpiperazino)purine Formula: C20H28N6O8S2 MolecularWeight: 544.60172

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=CN=C(N=C21)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CN1C=NC2=CN=C(N=C21)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C18H20N6O2.2CH4O3S/c1-22-11-20-14-9-19-18(21-17(14)22)24-6-4-23(5-7-24)10-13-2-3-15-16(8-13)26-12-25-15;2*1-5(2,3)4/h2-3,8-9,11H,4-7,10,12H2,1H3;2*1H3,(H,2,3,4)