disodium; 4-[2-azanylethyl(2,2-dimethylpropyl)amino]-2-methylsulfanyl-pyrimidine-5-carboxylate; 4-methylbenzenesulfonate

Systemtic Name: disodium; 4-[2-azanylethyl(2,2-dimethylpropyl)amino]-2-methylsulfanyl-pyrimidine-5-carboxylate; 4-methylbenzenesulfonate Openeye Name: disodium; 4-[2-aminoethyl(2,2-dimethylpropyl)amino]-2-methylsulfanyl-pyrimidine-5-carboxylate; 4-methylbenzenesulfonate CAS Name: disodium; 4-[2-aminoethyl(2,2-dimethylpropyl)amino]-2-(methylthio)-5-pyrimidinecarboxylate; 4-methylbenzenesulfonate IUPAC Name: disodium; 4-[2-aminoethyl(2,2-dimethylpropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate; 4-methylbenzenesulfonate Traditional Name: disodium 4-[2-aminoethyl(neopentyl)amino]-2-(methylthio)pyrimidine-5-carboxylate tosylate Formula: C20H28N4Na2O5S2 MolecularWeight: 514.56966

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)CN(CCN)C1=NC(=NC=C1C(=O)[O-])SC.[Na+].[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)CN(CCN)C1=NC(=NC=C1C(=O)[O-])SC.[Na+].[Na+]

InChI

InChI=1S/C13H22N4O2S.C7H8O3S.2Na/c1-13(2,3)8-17(6-5-14)10-9(11(18)19)7-15-12(16-10)20-4;1-6-2-4-7(5-3-6)11(8,9)10;;/h7H,5-6,8,14H2,1-4H3,(H,18,19);2-5H,1H3,(H,8,9,10);;/q;;2*+1/p-2