sodium; 4-azanyl-1-[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-2-methyl-pyrimidin-1-ium-5-sulfonate; 4-azanylpyrimidine-5-sulfonate; perchlorate

Systemtic Name: sodium; 4-azanyl-1-[(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-2-methyl-pyrimidin-1-ium-5-sulfonate; 4-azanylpyrimidine-5-sulfonate; perchlorate Openeye Name: sodium; 4-amino-1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-2-methyl-pyrimidin-1-ium-5-sulfonate; 4-aminopyrimidine-5-sulfonate; perchlorate CAS Name: sodium; 4-amino-1-[(4-amino-1,2-dimethyl-5-pyrimidin-1-iumyl)methyl]-2-methyl-5-pyrimidin-1-iumsulfonate; 4-amino-5-pyrimidinesulfonate; perchlorate IUPAC Name: sodium; 4-amino-1-[(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl]-2-methylpyrimidin-1-ium-5-sulfonate; 4-aminopyrimidine-5-sulfonate; perchlorate Traditional Name: sodium; 4-amino-1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-2-methyl-pyrimidin-1-ium-5-sulfonate; 4-aminopyrimidine-5-sulfonate; perchlorate Formula: C16H21ClN9NaO10S2 MolecularWeight: 621.96501

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)C[N+]2=C(N=C(C(=C2)S(=O)(=O)[O-])N)C)C.C1=C(C(=NC=N1)N)S(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.[Na+]

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)C[N+]2=C(N=C(C(=C2)S(=O)(=O)[O-])N)C)C.C1=C(C(=NC=N1)N)S(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.[Na+]

InChI

InChI=1S/C12H16N6O3S.C4H5N3O3S.ClHO4.Na/c1-7-15-11(13)9(4-17(7)3)5-18-6-10(22(19,20)21)12(14)16-8(18)2;5-4-3(11(8,9)10)1-6-2-7-4;2-1(3,4)5;/h4,6,13-14H,5H2,1-3H3,(H,19,20,21);1-2H,(H2,5,6,7)(H,8,9,10);(H,2,3,4,5);/q;;;+1/p-1