2-[4-methyl-3-[(2-methyl-6-oxidanylidene-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Systemtic Name: 2-[4-methyl-3-[(2-methyl-6-oxidanylidene-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate Openeye Name: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate CAS Name: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-5-thiazol-3-iumyl]ethyl phosphono hydrogen phosphate IUPAC Name: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate Traditional Name: 2-[3-[(6-keto-2-methyl-1H-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate Formula: C12H18N3O8P2S+ MolecularWeight: 426.299142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOP(=O)(O)OP(=O)(O)O

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1