gadolinium-159(3+); [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid

Systemtic Name: gadolinium-159(3+); [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid Openeye Name: gadolinium-159(3+); [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid CAS Name: gadolinium-159(3+); [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid IUPAC Name: gadolinium-159(3+); [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid Traditional Name: gadolinium-159(3+); [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid Formula: C12H32GdN4O12P4+3 MolecularWeight: 707.223509

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[159Gd+3]

InChI

InChI=1S/C12H32N4O12P4.Gd/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28);/q;+3/i;1+2