C12H19N3O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IHWA
FormulaC12H19N3O8P
IUPAC InChI Key
YQRMEFFIHTZXOM-IVZWLZJFSA-N
IUPAC InChI
InChI=1S/C12H21N3O8P/c1-14(2)4-7-5-15(12(18)13-11(7)17)10-3-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,14,16H,3-4,6H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t8-,9+,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH](Cc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1825280
ChEMBL ID 3248469
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:29:24 (hh:mm:ss)

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