| Molecule Type | heteromolecule |
| Residue Name (RNME) | ZIV0 |
| Formula | C10H11BrN4O4 |
| IUPAC InChI Key | HZRBHPRYCOYLGO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H12BrN4O4/c1-5(16)19-4-3-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h6H,3-4H2,1-2H3,(H,13,17,18) |
| IUPAC Name | 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl acetate |
| Common Name | 2-(8-Bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethylacetate |
| Canonical SMILES (Daylight) | CC(=O)OCCN1C(=[N]=[C]2=C1C(=O)NC(=O)N2C)Br |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 165229 |
| ChemSpider ID | 566570 |
| ChEMBL ID | 1411237 |
| 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 | 4:44:22 (hh:mm:ss) |
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