3'-Azido-5-chloro-2',3'-dideoxyuridine | C9H10ClN5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GOKN
FormulaC9H10ClN5O4
IUPAC InChI Key
INEJDJGZQCRHHY-RRKCRQDMSA-N
IUPAC InChI
InChI=1S/C9H11ClN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,11,16H,1,3H2,(H,12,17,18)/t5-,6+,7+/m0/s1
IUPAC Name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
Common Name3'-Azido-5-chloro-2',3'-dideoxyuridine
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(Cl)c(=O)[nH]c1=O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151379
ChemSpider ID397697
ChEMBL ID 1938677
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time20:23:33 (hh:mm:ss)

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