{4-[(6-Oxo-1,6-dihydro-9H-purin-9-yl)methoxy]butylphosphonicacid | C10H13N4O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0ZTD
FormulaC10H13N4O5P
IUPAC InChI Key
NKAXMXDENJMAMG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15N4O5P/c15-10-8-9(11-5-12-10)14(6-13-8)7-19-3-1-2-4-20(16,17)18/h5-6H,1-4,7H2,(H,12,15)(H2,16,17,18)
IUPAC Name
Common Name{4-[(6-Oxo-1,6-dihydro-9H-purin-9-yl)methoxy]butylphosphonicacid
Canonical SMILES (Daylight)
O=P(O)(O)CCCCOCN1C=[N]=C2C(=O)NC=[N]=C12
Number of atoms33
Net Charge-2
Forcefieldmultiple
Molecule ID334666
ChemSpider ID28429634
ChEMBL ID 1928930
Visibility Public
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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 Time22:08:09 (hh:mm:ss)

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