1-[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione perchlorate

Systemtic Name: 1-[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione perchlorate Openeye Name: 1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione perchlorate CAS Name: 1-[(4-amino-1,2-dimethyl-5-pyrimidin-1-iumyl)methyl]-3,7-dihydropurine-2,6-dione perchlorate IUPAC Name: 1-[(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl]-3,7-dihydropurine-2,6-dione perchlorate Traditional Name: 1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-7H-xanthine perchlorate Formula: C12H14ClN7O6 MolecularWeight: 387.73586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)CN2C(=O)C3=C(NC2=O)N=CN3)C.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)CN2C(=O)C3=C(NC2=O)N=CN3)C.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C12H13N7O2.ClHO4/c1-6-16-9(13)7(3-18(6)2)4-19-11(20)8-10(15-5-14-8)17-12(19)21;2-1(3,4)5/h3,5,13H,4H2,1-2H3,(H2,14,15,17,20,21);(H,2,3,4,5)