TED
Summary
| Name: | 5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate) |
| Formula: | C24 H35 N6 O16 P |
| Formal charge: | 0 |
| Formula weight: | 694.539 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(13E)-1-carboxy-2,5-bis(carboxymethyl)-7,12-dioxo-2,5,8,11-tetraazatetradec-13-en-14-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.0 | 2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]-2-oxo-ethyl]amino]ethyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNC(=O)\C=C\C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\C(=O)NCCNC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CC(=O)NCCNC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C(=O)NCCNC(=O)C[N@](CCN(CC(=O)O)CC(=O)O)CC(=O)O)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C(C(OC1N2C=C(C(=O)NC2=O)C=CC(=O)NCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H35N6O16P/c31-15-7-19(46-16(15)13-45-47(42,43)44)30-8-14(23(40)27-24(30)41)1-2-17(32)25-3-4-26-18(33)9-28(10-20(34)35)5-6-29(11-21(36)37)12-22(38)39/h1-2,8,15-16,19,31H,3-7,9-13H2,(H,25,32)(H,26,33)(H,34,35)(H,36,37)(H,38,39)(H,27,40,41)(H2,42,43,44)/b2-1+/t15-,16+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | GANOOALIPBDIPI-DARGZDBCSA-N |
