1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-5-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl]ethane-1,2-diol diphosphate

Systemtic Name: 1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-5-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl]ethane-1,2-diol diphosphate Openeye Name: 1-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-ethyl-4-methyl-thiazol-3-ium-2-yl]ethane-1,2-diol diphosphate CAS Name: 1-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-ethyl-4-methyl-2-thiazol-3-iumyl]ethane-1,2-diol diphosphate IUPAC Name: 1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl]ethane-1,2-diol diphosphate Traditional Name: 1-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-ethyl-4-methyl-thiazol-3-ium-2-yl]ethane-1,2-diol diphosphate Formula: C14H21N4O10P2S-5 MolecularWeight: 499.349862

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C([N+](=C(S1)C(CO)O)CC2=CN=C(N=C2N)C)C.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCC1=C([N+](=C(S1)C(CO)O)CC2=CN=C(N=C2N)C)C.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

InChI

InChI=1S/C14H21N4O2S.2H3O4P/c1-4-12-8(2)18(14(21-12)11(20)7-19)6-10-5-16-9(3)17-13(10)15;2*1-5(2,3)4/h5,11,19-20H,4,6-7H2,1-3H3,(H2,15,16,17);2*(H3,1,2,3,4)/q+1;;/p-6