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

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-purine; methanesulfonic acid; dihydrate Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-purine; methanesulfonic acid; dihydrate CAS Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-9-methylpurine; methanesulfonic acid; dihydrate IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methylpurine; methanesulfonic acid; dihydrate Traditional Name: mesylic acid; 9-methyl-6-(4-piperonylpiperazino)purine; dihydrate Formula: C20H32N6O10S2 MolecularWeight: 580.63228

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1N=CN=C2N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.CS(=O)(=O)O.CS(=O)(=O)O.O.O

Isomeric SMILES

CN1C=NC2=C1N=CN=C2N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.CS(=O)(=O)O.CS(=O)(=O)O.O.O

InChI

InChI=1S/C18H20N6O2.2CH4O3S.2H2O/c1-22-11-21-16-17(22)19-10-20-18(16)24-6-4-23(5-7-24)9-13-2-3-14-15(8-13)26-12-25-14;2*1-5(2,3)4;;/h2-3,8,10-11H,4-7,9,12H2,1H3;2*1H3,(H,2,3,4);2*1H2