C21H27N7O14P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1AAN
FormulaC21H27N7O14P2
IUPAC InChI Key
WUJNPGPNCXBAFB-NNYOXOHSSA-N
IUPAC InChI
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-44(35,36)41-43(34,42-44)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32,35-36H,2,5-6,22H2,(H2,23,33)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO[P@]1(=O)OP(O1)(O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[N]=C2C(=[N]=[CH]=[N]=C12)N
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID365157
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:14:10 (hh:mm:ss)

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