DOE
Summary
| Name: | (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE |
| Formula: | C27 H41 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 627.707 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(1S,2S,4S,7S,10R)-4,7,10-tris(carboxymethyl)-2-[[4-[2-(2-hydroxyethylsulfanyl)ethanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O)CSCCO |
| SMILES_CANONICAL | CACTVS | 3.341 | OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1 |
| SMILES | CACTVS | 3.341 | OCCSCC(=O)Nc1ccc(C[CH]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@H]2C[N@](CC[N@](CC[N@](CC[N@]2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO |
| InChI | InChI | 1.03 | InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | PMSNEOWGSKSXKR-QFIPXVFZSA-N |
