| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6NZ9 |
| Formula | C10H13N5O4 |
| IUPAC InChI Key | WPGIPVMLNBRRLK-XLPZGREQSA-N |
| IUPAC InChI | InChI=1S/C10H14N5O4/c1-5-4-15(10(18)13-9(5)17)8-2-6(16)7(19-8)3-12-14-11/h4,6-8,11,16H,2-3H2,1H3,(H,13,17,18)/t6-,7+,8+/m0/s1 |
| IUPAC Name | 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione |
| Common Name | 5'-Azido-5'-deoxythymidine |
| Canonical SMILES (Daylight) | [N-]=[N+]=NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 201088 |
| ChemSpider ID | 397677 |
| ChEMBL ID | 102425 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
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