1-[(1R,4R,5S)-4,5-Dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl]-1H-1,2,3-triazole-4-carboxamide | C9H12N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y85I
FormulaC9H12N4O4
IUPAC InChI Key
NTDCCAQRCIVTIY-PRJMDXOYSA-N
IUPAC InChI
InChI=1S/C9H14N4O4/c10-9(17)5-2-13(12-11-5)6-1-4(3-14)7(15)8(6)16/h1,6-8,12,14-16H,2-3H2,(H2,10,17)/t6-,7-,8+/m1/s1
IUPAC Name
1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)-1-cyclopent-2-enyl]triazole-4-carboxamide
Common Name1-[(1R,4R,5S)-4,5-Dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl]-1H-1,2,3-triazole-4-carboxamide
Canonical SMILES (Daylight)
OCC1=C[C@H]([C@@H]([C@@H]1O)O)N1N=[N]=[C](=C1)C(=O)N
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID143281
ChemSpider ID9883248
ChEMBL ID 203308
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time4 days, 10:07:55 (hh:mm:ss)

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