18Q
Summary
| Name: | 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| Formula: | C15 H18 N3 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 447.357 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-5-(thiophen-2-ylmethylcarbamoyl)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1sccc1)C2=CN(C(=O)NC2=O)C3OC(COP(=O)(O)O)C(O)C3 |
| InChI | InChI | 1.03 | InChI=1S/C15H18N3O9PS/c19-10-4-12(27-11(10)7-26-28(23,24)25)18-6-9(14(21)17-15(18)22)13(20)16-5-8-2-1-3-29-8/h1-3,6,10-12,19H,4-5,7H2,(H,16,20)(H,17,21,22)(H2,23,24,25)/t10-,11+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | OUBFLYZWEMDJOL-QJPTWQEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O |
