2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYLTRIHYDROGENDIPHOSPHATE | C14H22N4O8P2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MW7Q
FormulaC14H22N4O8P2S
IUPAC InChI Key
ZZLCKFKIIVXBQU-NTEUORMPSA-N
IUPAC InChI
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/b14-9+
IUPAC Name
Common Name2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYLTRIHYDROGENDIPHOSPHATE
Canonical SMILES (Daylight)
Cc1ncc(c(n1)N)Cn1c(C)c(s/c/1=C(/O)\C)CCO[P@@](=O)(OP(=O)(O)O)O
Number of atoms51
Net Charge-2
Forcefieldmultiple
Molecule ID2051248
ChemSpider ID5010915
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 (ωB97X/6-31G*) DFT (ωB97X/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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateTemplate
Total Processing Time1:30:03 (hh:mm:ss)
Error recordedThe submitted molecule underwent a covalent bond rearrangement during QM optimisation: the following bond(s) present in the input connectivity no longer exist in the optimised geometry: C7 (C)-N31 (N) at 6.10 A.

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