3KA
Summary
| Name: | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| Synonyms: | L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE |
| Formula: | C9 H13 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 308.182 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.9.2 | [(2S,3R,5S)-5-[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=C1)CC2O |
| InChI | InChI | 1.03 | InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1 |
| InChIKey | InChI | 1.03 | JSRLJPSBLDHEIO-CHKWXVPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@H](O[C@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
