tricalcium (2,3-diphosphonatooxy-4,5,6-triphosphonooxy-cyclohexyl) phosphate

Systemtic Name: tricalcium (2,3-diphosphonatooxy-4,5,6-triphosphonooxy-cyclohexyl) phosphate Openeye Name: tricalcium (2,3-diphosphonatooxy-4,5,6-triphosphonooxy-cyclohexyl) phosphate CAS Name: tricalcium (2,3-diphosphonatooxy-4,5,6-triphosphonooxycyclohexyl) phosphate IUPAC Name: tricalcium (2,3-diphosphonatooxy-4,5,6-triphosphonooxycyclohexyl) phosphate Traditional Name: tricalcium (2,3-diphosphato-4,5,6-triphosphonooxy-cyclohexyl) phosphate Formula: C6H12Ca3O24P6 MolecularWeight: 774.221646

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Descriptors Computed from Structure

Canonical SMILES:

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/C6H18O24P6.3Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;/q;3*+2/p-6