C13H21N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E3IS
FormulaC13H21N5O4
IUPAC InChI Key
NKYVMVPHAQMTGK-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C13H21N5O4/c1-4-8(7-20)14-12-15-10-9(18(12)5-6-19)11(21)17(3)13(22)16(10)2/h8,14,19-20H,4-7H2,1-3H3/t8-/m0/s1
IUPAC Name
8-[[(2S)-1-hydroxybutan-2-yl]amino]-7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Common Name
Canonical SMILES (Daylight)
OCCN1C(=[N]=[C]2=C1C(=O)N(C)C(=O)N2C)N[C@H](CO)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741574
ChEMBL ID 1976620
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:02:06 (hh:mm:ss)

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