2JU
Summary
| Name: | 2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| Formula: | C21 H22 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 491.388 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[5-(naphthalen-1-ylmethylcarbamoyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(N3C(=O)NC(=O)C(C(=O)NCc2c1ccccc1ccc2)=C3)CC4O |
| InChI | InChI | 1.03 | InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | WFMYBIOITHHLFG-RCCFBDPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O |
