[[3-(2-azanylethyl)-1,2-bis(diphosphonomethyl)piperazin-2-yl]-phosphono-methyl]phosphonic acid

Systemtic Name: [[3-(2-azanylethyl)-1,2-bis(diphosphonomethyl)piperazin-2-yl]-phosphono-methyl]phosphonic acid Openeye Name: [[3-(2-aminoethyl)-1,2-bis(diphosphonomethyl)piperazin-2-yl]-phosphono-methyl]phosphonic acid CAS Name: [[3-(2-aminoethyl)-1,2-bis(diphosphonomethyl)-2-piperazinyl]-phosphonomethyl]phosphonic acid IUPAC Name: [[3-(2-aminoethyl)-1,2-bis(diphosphonomethyl)piperazin-2-yl]-phosphonomethyl]phosphonic acid Traditional Name: [[3-(2-aminoethyl)-2,2-bis(diphosphonomethyl)piperazino]-phosphono-methyl]phosphonic acid Formula: C9H27N3O18P6 MolecularWeight: 651.162546

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C(N1)CCN)(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

C1CN(C(C(N1)CCN)(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/C9H27N3O18P6/c10-2-1-5-9(6(31(13,14)15)32(16,17)18,7(33(19,20)21)34(22,23)24)12(4-3-11-5)8(35(25,26)27)36(28,29)30/h5-8,11H,1-4,10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)