UPE
Summary
| Name: | 2'-deoxy-5-[(2-phenylethyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| Formula: | C18 H22 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 455.356 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-[(2-phenylethyl)carbamoyl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-5-(2-phenylethylcarbamoyl)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)OCC3OC(N2C(=O)NC(=O)C(C(=O)NCCc1ccccc1)=C2)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C18H22N3O9P/c22-13-8-15(30-14(13)10-29-31(26,27)28)21-9-12(17(24)20-18(21)25)16(23)19-7-6-11-4-2-1-3-5-11/h1-5,9,13-15,22H,6-8,10H2,(H,19,23)(H,20,24,25)(H2,26,27,28)/t13-,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | CBTXGTWTWUZPNV-RRFJBIMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCc3ccccc3)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCCc3ccccc3)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCNC(=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 | c1ccc(cc1)CCNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O |
