7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol | C6H5N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PAEC
FormulaC6H5N3O2
IUPAC InChI Key
HASUWNAFLUMMFI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
IUPAC Name
1,7-dihydropyrrolo[3,2-e]pyrimidine-2,4-dione
Common Name7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol
Canonical SMILES (Daylight)
O=c1[nH]c(=O)c2c([nH]1)[nH]cc2
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42340
ChemSpider ID9993869
ChEMBL ID 122899
Visibility Public
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1H NMR Spectrum

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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 Time17 days, 5:45:06 (hh:mm:ss)

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