TA3
Summary
| Name: | (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE |
| Formula: | C10 H17 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 308.225 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S,5R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-1,3-diazabicyclo[2.2.0]hexan-2-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-[(3R,4S)-3-methyl-6-oxo-1,5-diazabicyclo[2.2.0]hexan-5-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O |
| SMILES | CACTVS | 3.341 | C[CH]1CN2[CH]1N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN2C1N(C2=O)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | TXQJFYDCAIBOMW-WUNNTHRKSA-N |
