3-[(3aS,4S,6aR)-2,2-Dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-pyrazolo[4,3-d]pyrimidine-5,7(4H,6H)-dione | C12H14N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SI70
FormulaC12H14N4O5
IUPAC InChI Key
FWAKSJVYBQFFSX-NLSBCDNUSA-N
IUPAC InChI
InChI=1S/C12H14N4O5/c1-12(2)20-4-3-19-9(8(4)21-12)6-5-7(16-15-6)10(17)14-11(18)13-5/h4,8-9H,3H2,1-2H3,(H,15,16)(H2,13,14,17,18)/t4-,8-,9+/m1/s1
IUPAC Name
Common Name3-[(3aS,4S,6aR)-2,2-Dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-pyrazolo[4,3-d]pyrimidine-5,7(4H,6H)-dione
Canonical SMILES (Daylight)
O=c1[nH]c(=O)c2c([nH]1)c(n[nH]2)[C@@H]1OC[C@@H]2[C@H]1OC(O2)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335672
ChemSpider ID5145628
ChEMBL ID 1979385
Visibility Public
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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 Time1 day, 9:40:54 (hh:mm:ss)

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