2-[7-[3-[2,3-bis(oxidanyl)propylamino]-3-oxidanylidene-prop-1-en-2-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[7-[3-[2,3-bis(oxidanyl)propylamino]-3-oxidanylidene-prop-1-en-2-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[1-(2,3-dihydroxypropylcarbamoyl)vinyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-en-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-en-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[1-(glycerylcarbamoyl)vinyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C20H35N5O9 MolecularWeight: 489.52

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C(=O)NCC(CO)O)N1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C=C(C(=O)NCC(CO)O)N1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C20H35N5O9/c1-15(20(34)21-10-16(27)14-26)25-8-6-23(12-18(30)31)4-2-22(11-17(28)29)3-5-24(7-9-25)13-19(32)33/h16,26-27H,1-14H2,(H,21,34)(H,28,29)(H,30,31)(H,32,33)