C20H24N10O22P5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CEUN
FormulaC20H24N10O22P5
IUPAC InChI Key
CSMIDIXCCNWYJC-XPWFQUROSA-N
IUPAC InChI
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(46-19)1-44-53(35,36)48-54(37,38)49-55(39,40)50-56(41)51-57(42,43,52-56)45-2-8-12(32)14(34)20(47-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34,42-43H,1-2,21-22H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=[N]=[CH]=[N]=C2C1=[N]=CN2[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[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 atoms81
Net Charge-5
Forcefieldmultiple
Molecule ID1907820
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 Time0:50:17 (hh:mm:ss)

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