9-[(3-cyclopentyloxy-4-methoxy-phenyl)methyl]-6,8-dimethyl-2-[3-(1-oxidanidylpyridin-1-ium-4-yl)propoxy]purine dihydrate

Systemtic Name: 9-[(3-cyclopentyloxy-4-methoxy-phenyl)methyl]-6,8-dimethyl-2-[3-(1-oxidanidylpyridin-1-ium-4-yl)propoxy]purine dihydrate Openeye Name: 9-[[3-(cyclopentoxy)-4-methoxy-phenyl]methyl]-6,8-dimethyl-2-[3-(1-oxidopyridin-1-ium-4-yl)propoxy]purine dihydrate CAS Name: 9-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6,8-dimethyl-2-[3-(1-oxido-4-pyridin-1-iumyl)propoxy]purine dihydrate IUPAC Name: 9-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6,8-dimethyl-2-[3-(1-oxidopyridin-1-ium-4-yl)propoxy]purine dihydrate Traditional Name: 9-[3-(cyclopentoxy)-4-methoxy-benzyl]-6,8-dimethyl-2-[3-(1-oxidopyridin-1-ium-4-yl)propoxy]purine dihydrate Formula: C28H37N5O6 MolecularWeight: 539.62328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=NC(=N1)OCCCC3=CC=[N+](C=C3)[O-])N(C(=N2)C)CC4=CC(=C(C=C4)OC)OC5CCCC5.O.O

Isomeric SMILES

CC1=C2C(=NC(=N1)OCCCC3=CC=[N+](C=C3)[O-])N(C(=N2)C)CC4=CC(=C(C=C4)OC)OC5CCCC5.O.O

InChI

InChI=1S/C28H33N5O4.2H2O/c1-19-26-27(31-28(29-19)36-16-6-7-21-12-14-32(34)15-13-21)33(20(2)30-26)18-22-10-11-24(35-3)25(17-22)37-23-8-4-5-9-23;;/h10-15,17,23H,4-9,16,18H2,1-3H3;2*1H2