C20H25ClN6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BCOM
FormulaC20H25ClN6O3
IUPAC InChI Key
OKSWTHOLWBOAEC-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,23-24,28H,8H2,1-4H3,(H,29,30)/t15-/m0/s1
IUPAC Name
2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
Common Name
Canonical SMILES (Daylight)
OC[C@@H](C(C)C)N[C]1=[N]=C(Nc2ccc(c(c2)Cl)C(=O)O)C2=[N]=CN(C2=[N]=1)C(C)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID20472
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:07 (hh:mm:ss)

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