1,7-bis[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]purin-6-one diperchlorate dihydrate

Systemtic Name: 1,7-bis[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]purin-6-one diperchlorate dihydrate Openeye Name: 1,7-bis[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]purin-6-one diperchlorate dihydrate CAS Name: 1,7-bis[(4-amino-1,2-dimethyl-5-pyrimidin-1-iumyl)methyl]-6-purinone diperchlorate dihydrate IUPAC Name: 1,7-bis[(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl]purin-6-one diperchlorate dihydrate Traditional Name: 1,7-bis[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]purin-6-one diperchlorate dihydrate Formula: C19H28Cl2N10O11 MolecularWeight: 643.39202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)CN2C=NC3=C2C(=O)N(C=N3)CC4=C[N+](=C(N=C4N)C)C)C.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)CN2C=NC3=C2C(=O)N(C=N3)CC4=C[N+](=C(N=C4N)C)C)C.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C19H22N10O.2ClHO4.2H2O/c1-11-24-16(20)13(5-26(11)3)7-28-9-22-18-15(28)19(30)29(10-23-18)8-14-6-27(4)12(2)25-17(14)21;2*2-1(3,4)5;;/h5-6,9-10,20-21H,7-8H2,1-4H3;2*(H,2,3,4,5);2*1H2