B7C
Summary
| Name: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one |
| Formula: | C12 H16 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 345.245 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(2-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C3C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C=CCN3 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3C=CCNC3=NC2=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3C=CCNC3=NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C=CC2=CN(C(=O)N=C2N1)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C=CC2=CN(C(=O)N=C2N1)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N3O7P/c16-8-4-10(22-9(8)6-21-23(18,19)20)15-5-7-2-1-3-13-11(7)14-12(15)17/h1-2,5,8-10,16H,3-4,6H2,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | TVIUKNIUQVYWKE-IVZWLZJFSA-N |
