2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol sulfate

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol sulfate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol sulfate CAS Name: 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol sulfate IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol sulfate Traditional Name: thiamin sulfate Formula: C12H17N4O5S2- MolecularWeight: 361.41718

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C12H17N4OS.H2O4S/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-5(2,3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);(H2,1,2,3,4)/q+1;/p-2