UBI
Summary
| Name: | 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| Formula: | C14 H22 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 407.313 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[5-(2-methylpropylcarbamoyl)-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)OCC2OC(N1C(=O)NC(=O)C(C(=O)NCC(C)C)=C1)CC2O |
| InChI | InChI | 1.03 | InChI=1S/C14H22N3O9P/c1-7(2)4-15-12(19)8-5-17(14(21)16-13(8)20)11-3-9(18)10(26-11)6-25-27(22,23)24/h5,7,9-11,18H,3-4,6H2,1-2H3,(H,15,19)(H,16,20,21)(H2,22,23,24)/t9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | MVIGTWKPLCSGIV-HBNTYKKESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CNC(=O)C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC(C)CNC(=O)C1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CNC(=O)C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CNC(=O)C1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O |
