C10H12N5O14P3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typenucleic acid
Residue Name (RNME)GTP
FormulaC10H12N5O14P3
IUPAC InChI Key
YWEYIYDMHSLSIL-UUOKFMHZSA-N
IUPAC InChI
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,14,18)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CO[P@](=[O-])(O[P@](=[O-])(O[P@@](=O)(O)[O-])O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O
Number of atoms44
Net Charge-4
Forcefieldmultiple
Molecule ID76
PDB hetId GTP
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:46:06 (hh:mm:ss)

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