Molecule Type | heteromolecule |
Residue Name (RNME) | YA0L |
Formula | C27H31N9O15P2 |
IUPAC InChI Key | RTEHHDRUIAJFPA-AOYJBPENSA-N |
IUPAC InChI | InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,11,14-16,19-21,26,37-41H,5-7,28H2,1-2H3,(H,44,45)(H,46,47)(H,34,42,43)/t11?,14-,15+,16+,19-,20+,21+,26+/m0/s1 |
IUPAC Name | |
Common Name | 5-O-[(R)-{[(S)-{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol |
Canonical SMILES (Daylight) | O[C@@H]([C@H]([C@H](CN1C2=C[C@@H](C)C(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C)O)O)CO[P@@](=[O-])(O[P@](=[O-])(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)O |
Number of atoms | 84 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 331982 |
ChemSpider ID | 61714409 |
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 | 4:26:14 (hh:mm:ss) |
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