C21H27N7O14P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3L7E
FormulaC21H27N7O14P2
IUPAC InChI Key
AAFFZCDTZMUVNT-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(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-3,7-8,10-11,13-16,20-21,29-32H,4-6,22H2,(H2,23,33)(H,34,35)(H,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)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 atoms71
Net Charge-2
Forcefieldmultiple
Molecule ID356079
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 Time0:06:17 (hh:mm:ss)

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