2JW
Summary
| Name: | 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
| Formula: | C17 H18 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 455.313 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | [(2R,4aR,6R,7aR)-6-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(4-nitrophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18N3O10P/c1-9-7-19(16(22)18-15(9)21)14-6-12-13(29-14)8-28-17(30-12,31(25,26)27)10-2-4-11(5-3-10)20(23)24/h2-5,7,12-14H,6,8H2,1H3,(H,18,21,22)(H2,25,26,27)/t12-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | BODNGCHFOUEZME-VMUDFCTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)[N+](=O)[O-])P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)[N+](=O)[O-])P(=O)(O)O |
