sodium; 4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]phthalic acid; methanesulfonate

Systemtic Name: sodium; 4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]phthalic acid; methanesulfonate Openeye Name: sodium; 4-[(2,4-diaminopyrimidin-5-yl)methyl]phthalic acid; methanesulfonate CAS Name: sodium; 4-[(2,4-diamino-5-pyrimidinyl)methyl]phthalic acid; methanesulfonate IUPAC Name: sodium; 4-[(2,4-diaminopyrimidin-5-yl)methyl]phthalic acid; methanesulfonate Traditional Name: sodium 4-[(2,4-diaminopyrimidin-5-yl)methyl]phthalic acid mesylate Formula: C14H15N4NaO7S MolecularWeight: 406.34627

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)[O-].C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)C(=O)O)C(=O)O.[Na+]

Isomeric SMILES

CS(=O)(=O)[O-].C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)C(=O)O)C(=O)O.[Na+]

InChI

InChI=1S/C13H12N4O4.CH4O3S.Na/c14-10-7(5-16-13(15)17-10)3-6-1-2-8(11(18)19)9(4-6)12(20)21;1-5(2,3)4;/h1-2,4-5H,3H2,(H,18,19)(H,20,21)(H4,14,15,16,17);1H3,(H,2,3,4);/q;;+1/p-1