77Y
Summary
| Name: | 5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine |
| Formula: | C22 H25 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 520.429 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(2~{R},3~{S},5~{R})-5-[5-[(~{E})-3-[2-(1~{H}-indol-3-yl)ethanoylamino]prop-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H25N4O9P/c27-17-9-20(35-18(17)12-34-36(31,32)33)26-11-13(21(29)25-22(26)30)4-3-7-23-19(28)8-14-10-24-16-6-2-1-5-15(14)16/h1-6,10-11,17-18,20,24,27H,7-9,12H2,(H,23,28)(H,25,29,30)(H2,31,32,33)/b4-3+/t17-,18+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | DJBPRNKHEIKONB-VGEFNSAVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(/C=C/CNC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CCNC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1ccc2c(c1)c(c[nH]2)CC(=O)NC/C=C/C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1ccc2c(c1)c(c[nH]2)CC(=O)NCC=CC3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O |
