5EJ
Summary
| Name: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one |
| Formula: | C12 H19 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 350.262 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,5R)-5-(4-ethoxy-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OC=1C(=CN(C(=O)N=1)C2CC(C(COP(=O)(O)O)O2)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H19N2O8P/c1-3-20-11-7(2)5-14(12(16)13-11)10-4-8(15)9(22-10)6-21-23(17,18)19/h5,8-10,15H,3-4,6H2,1-2H3,(H2,17,18,19)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | CNSVITKBNLMDOG-IVZWLZJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC1=NC(=O)N(C=C1C)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | CCOC1=NC(=O)N(C=C1C)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC1=NC(=O)N(C=C1C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC1=NC(=O)N(C=C1C)C2CC(C(O2)COP(=O)(O)O)O |
