(2S,3S,4S,5R,6R)-6-{[{[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl]oxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylicacid | C15H22N2O18P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OQJC
FormulaC15H22N2O18P2
IUPAC InChI Key
HDYANYHVCAPMJV-LXQIFKJMSA-N
IUPAC InChI
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
IUPAC Name
(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Common Name(2S,3S,4S,5R,6R)-6-{[{[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl]oxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylicacid
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID361785
ChemSpider ID16522
ChEMBL ID 228057
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
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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 Time0:10:09 (hh:mm:ss)

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