6-[2,2-diphosphonoethyl(oxidanyl)phosphoryl]-1-methyl-hexane-1,3,5-tricarboxylic acid

Systemtic Name: 6-[2,2-diphosphonoethyl(oxidanyl)phosphoryl]-1-methyl-hexane-1,3,5-tricarboxylic acid Openeye Name: 6-[2,2-diphosphonoethyl(hydroxy)phosphoryl]-1-methyl-hexane-1,3,5-tricarboxylic acid CAS Name: 6-[2,2-diphosphonoethyl(hydroxy)phosphoryl]-1-methylhexane-1,3,5-tricarboxylic acid IUPAC Name: 6-[2,2-diphosphonoethyl(hydroxy)phosphoryl]-1-methylhexane-1,3,5-tricarboxylic acid Traditional Name: 6-[2,2-diphosphonoethyl(hydroxy)phosphoryl]-1-methyl-hexane-1,3,5-tricarboxylic acid Formula: C12H23O14P3 MolecularWeight: 484.223903

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(CC(CP(=O)(CC(P(=O)(O)O)P(=O)(O)O)O)C(=O)O)C(=O)O)C(=O)O

Isomeric SMILES

CC(CC(CC(CP(=O)(CC(P(=O)(O)O)P(=O)(O)O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C12H23O14P3/c1-6(10(13)14)2-7(11(15)16)3-8(12(17)18)4-27(19,20)5-9(28(21,22)23)29(24,25)26/h6-9H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,21,22,23)(H2,24,25,26)