3DU
Summary
| Name: | 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one |
| Synonyms: | 3-deazauridine 5'-monophosphate |
| Formula: | C10 H14 N O9 P |
| Formal charge: | 0 |
| Formula weight: | 323.193 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(4-oxidanyl-2-oxidanylidene-pyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C10H14NO9P/c12-5-1-2-11(7(13)3-5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h1-3,6,8-10,12,14-15H,4H2,(H2,16,17,18)/t6-,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | BMAAJONJGSMHCR-PEBGCTIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=CC2=O)O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=CC2=O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)C=C1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)C=C1O)C2C(C(C(O2)COP(=O)(O)O)O)O |
