8XU
Summary
| Name: | 1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C9 H13 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 324.181 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(=O)(O)(O)OCC2OC(N1C=CC(NC1=O)=O)C(C2O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | DJJCXFVJDGTHFX-PXBUCIJWSA-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(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)[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)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O |
