AC1MHKFM

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methylpurine;methanesulfonic acid;dihydrate

Also Known As: 9H-Purine, 9-methyl-6-(4-piperonyl-1-piperazinyl)-, bis(methanesulfonate), dihydrate|(Piperonyl-4 piperazinyl-1)-6 methyl-9 purine bismethanesulfonate dihydrate [French]|9-Methyl-6-(4-piperonyl-1-piperazinyl)-9H-purine dimethanesulfonate dihydrate|(Piperonyl-4 piperazinyl-1)-6 methyl-9 purine bismethanesulfonate dihydrate|6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methylpurine; methanesulfonic acid; dihydrate|9H-Purine, 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-9-methyl-, dimethanesulfonate, dihydrate|Methanesulfonic acid--6-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-9-methyl-9H-purine--water (2/1/2)

Molecular Formula	C20H32N6O10S2
Molecular Weight	580.1621 g/mol
LogP	-1.2272
Topological Polar Surface Area	240.28 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	11
Rotatable Bonds	3
Exact Mass	580.1621
Monoisotopic Mass	580.1621
Heavy Atoms	38
Complexity	1360.9128

Chemical Identifiers

CAS Number	69440-63-7
SMILES	CN1C=NC2=C1N=CN=C2N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.CS(=O)(=O)O.CS(=O)(=O)O.O.O