MDK
Summary
| Name: | 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-methylpyridin-2(1H)-one |
| Formula: | C11 H17 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 320.236 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-methylpyridin-2(1H)-one |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyridin-1-yl)-3-hydroxy-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(N)C=C1)C)CC2O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O |
| SMILES | CACTVS | 3.370 | CC1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H17N2O7P/c1-6-7(12)2-3-13(11(6)15)10-4-8(14)9(20-10)5-19-21(16,17)18/h2-3,8-10,14H,4-5,12H2,1H3,(H2,16,17,18)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | OHKFCCHWVFFUOJ-IVZWLZJFSA-N |
