trisodium 2-(carboxymethyl)-2-phosphono-pentanedioate

Systemtic Name: trisodium 2-(carboxymethyl)-2-phosphono-pentanedioate Openeye Name: trisodium 2-(carboxymethyl)-2-phosphono-pentanedioate CAS Name: trisodium 2-(carboxymethyl)-2-phosphonopentanedioate IUPAC Name: trisodium 2-(carboxymethyl)-2-phosphonopentanedioate Traditional Name: trisodium 2-(carboxymethyl)-2-phosphono-glutarate Formula: C21H27Na3O27P3-3 MolecularWeight: 873.313473

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Descriptors Computed from Structure

Canonical SMILES:

C(CC(CC(=O)O)(C(=O)[O-])P(=O)(O)O)C(=O)[O-].C(CC(CC(=O)O)(C(=O)[O-])P(=O)(O)O)C(=O)[O-].C(CC(CC(=O)O)(C(=O)[O-])P(=O)(O)O)C(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C(CC(CC(=O)O)(C(=O)[O-])P(=O)(O)O)C(=O)[O-].C(CC(CC(=O)O)(C(=O)[O-])P(=O)(O)O)C(=O)[O-].C(CC(CC(=O)O)(C(=O)[O-])P(=O)(O)O)C(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/3C7H11O9P.3Na/c3*8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;;;/h3*1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;;/q;;;3*+1/p-6