5,6-bis(azanyl)-2-phosphono-hexane-1,1,1-tricarboxylic acid; phosphonomethylphosphonic acid

Systemtic Name: 5,6-bis(azanyl)-2-phosphono-hexane-1,1,1-tricarboxylic acid; phosphonomethylphosphonic acid Openeye Name: 5,6-diamino-2-phosphono-hexane-1,1,1-tricarboxylic acid; phosphonomethylphosphonic acid CAS Name: 5,6-diamino-2-phosphonohexane-1,1,1-tricarboxylic acid; phosphonomethylphosphonic acid IUPAC Name: 5,6-diamino-2-phosphonohexane-1,1,1-tricarboxylic acid; phosphonomethylphosphonic acid Traditional Name: 5,6-diamino-2-phosphono-hexane-1,1,1-tricarboxylic acid; phosphonomethylphosphonic acid Formula: C13H41N2O33P9 MolecularWeight: 1032.222089

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Descriptors Computed from Structure

Canonical SMILES:

C(CC(C(C(=O)O)(C(=O)O)C(=O)O)P(=O)(O)O)C(CN)N.C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C(CC(C(C(=O)O)(C(=O)O)C(=O)O)P(=O)(O)O)C(CN)N.C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C9H17N2O9P.4CH6O6P2/c10-3-4(11)1-2-5(21(18,19)20)9(6(12)13,7(14)15)8(16)17;4*2-8(3,4)1-9(5,6)7/h4-5H,1-3,10-11H2,(H,12,13)(H,14,15)(H,16,17)(H2,18,19,20);4*1H2,(H2,2,3,4)(H2,5,6,7)