dicalcium [(2R,3R,4S)-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonatooxy-hexyl] phosphate

Systemtic Name: dicalcium [(2R,3R,4S)-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonatooxy-hexyl] phosphate Openeye Name: dicalcium [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxy-hexyl] phosphate CAS Name: dicalcium [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate IUPAC Name: dicalcium [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate Traditional Name: dicalcium [(2R,3R,4S)-2,3,4-trihydroxy-5-keto-6-phosphato-hexyl] phosphate Formula: C6H10Ca2O12P2 MolecularWeight: 416.239922

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Descriptors Computed from Structure

Canonical SMILES:

C(C(C(C(C(=O)COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-].[Ca+2].[Ca+2]

Isomeric SMILES

C([C@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-].[Ca+2].[Ca+2]

InChI

InChI=1S/C6H14O12P2.2Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/q;2*+2/p-4/t3-,5-,6-;;/m1../s1